From b28063f526de40ea0d9658737398d9f0a7e46ce8 Mon Sep 17 00:00:00 2001 From: Nico Matentzoglu Date: Sun, 5 May 2024 16:52:41 +0300 Subject: [PATCH] Update CHEBI slim with a few terms --- chebi_slim.obo | 4549 +++++++++++++++++++++++++++++++++++++++++++- chebi_slim.owl | 4917 +++++++++++++++++++++++++++++++++++++++++++++++- seed.txt | 39 + 3 files changed, 9384 insertions(+), 121 deletions(-) diff --git a/chebi_slim.obo b/chebi_slim.obo index edbc213..dab7ef2 100644 --- a/chebi_slim.obo +++ b/chebi_slim.obo @@ -1,5 +1,5 @@ format-version: 1.2 -data-version: chebi/obophenotype/releases/2024-04-19/chebi_slim.owl +data-version: chebi/obophenotype/releases/2024-05-05/chebi_slim.owl subsetdef: 1_STAR "" subsetdef: 2_STAR "" subsetdef: 3_STAR "" @@ -7,7 +7,7 @@ synonymtypedef: BRAND_NAME "" synonymtypedef: INN "" synonymtypedef: IUPAC_NAME "" ontology: chebi/obophenotype/chebi_slim -property_value: owl:versionInfo "2024-04-19" xsd:string +property_value: owl:versionInfo "2024-05-05" xsd:string [Term] id: CHEBI:100147 @@ -407,6 +407,8 @@ synonym: "(S)-Zearalenone" RELATED [ChemIDplus] synonym: "(S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione" RELATED [ChemIDplus] synonym: "6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone" RELATED [ChemIDplus] synonym: "trans-Zearalenone" RELATED [ChemIDplus] +synonym: "zearalenone" EXACT [UniProt] +xref: AGR:IND608145868 {source="Europe PMC"} xref: CAS:17924-92-4 {source="ChemIDplus"} xref: CAS:17924-92-4 {source="KEGG COMPOUND"} xref: KEGG:C09981 @@ -418,6 +420,7 @@ xref: PMID:18221829 {source="Europe PMC"} xref: PMID:18280460 {source="Europe PMC"} xref: PMID:18692541 {source="Europe PMC"} xref: PMID:20654554 {source="Europe PMC"} +xref: PMID:38449531 {source="Europe PMC"} xref: Reaxys:4875541 {source="Reaxys"} is_a: CHEBI:25106 ! macrolide is_a: CHEBI:33572 ! resorcinols @@ -1290,13 +1293,32 @@ def: "A glycerophosphocholine having an unspecified O-acyl substituent at the 1- subset: 3_STAR synonym: "1-O-acylglycerophosphocholines" RELATED [ChEBI] synonym: "2-lysophosphatidylcholine" RELATED [ChEBI] -is_a: CHEBI:60479 ! lysophosphatidylcholine +is_a: CHEBI:35267 ! quaternary ammonium ion +relationship: is_conjugate_acid_of CHEBI:78191 ! 2-lysophosphatidylcholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H20NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.232" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.09774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O" xsd:string +[Term] +id: CHEBI:11424 +name: 2,3-dihydroxy-3-methylbutanoate +namespace: chebi_ontology +subset: 3_STAR +synonym: "2,3-dihydroxy-3-methylbutanoate" EXACT [UniProt] +synonym: "2,3-dihydroxyisovalerate" RELATED [ChEBI] +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +relationship: has_functional_parent CHEBI:17968 ! butyrate +relationship: is_conjugate_base_of CHEBI:15689 ! 2,3-dihydroxy-3-methylbutanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JTEYKUFKXGDTEU-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "133.12256" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05063" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(O)C(O)C([O-])=O" xsd:string + [Term] id: CHEBI:114785 name: erlotinib @@ -1353,14 +1375,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCCOc1cc2ncnc(Nc3c [Term] id: CHEBI:11502 -name: 2-acylglycerophosphocholine +name: 2-acylglycerophosphocholine(1+) namespace: chebi_ontology def: "A glycerophosphocholine having an unspecified acyl group attached at the 2-position." [] subset: 3_STAR synonym: "2-acylglycerophosphocholines" RELATED [ChEBI] synonym: "LPC" RELATED [ChEBI] xref: PMID:15913955 {source="Europe PMC"} -is_a: CHEBI:60479 ! lysophosphatidylcholine +is_a: CHEBI:35267 ! quaternary ammonium ion +relationship: is_conjugate_acid_of CHEBI:78192 ! 1-lysophosphatidylcholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H20NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.23140" xsd:string @@ -2410,7 +2433,7 @@ synonym: "an N-fatty acyl-taurine" RELATED [UniProt] synonym: "fatty acid-taurine conjugate anion" RELATED [ChEBI] xref: PMID:17116739 {source="SUBMITTER"} is_a: CHEBI:134249 ! alkanesulfonate oxoanion -is_a: CHEBI:29348 ! fatty amide +relationship: has_functional_parent CHEBI:32970 ! 2-aminoethanesulfonate relationship: is_conjugate_base_of CHEBI:132474 ! fatty acid-taurine conjugate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO4SR" xsd:string @@ -3029,6 +3052,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "302.458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string +[Term] +id: CHEBI:132542 +name: fatty acid 22:4 +namespace: chebi_ontology +def: "Any polyunsaturated fatty acid containing 22 carbons and 4 double bonds." [] +subset: 3_STAR +synonym: "FA 22:4" RELATED [ChEBI] +synonym: "FA(22:4)" RELATED [ChEBI] +synonym: "free fatty acid 22:4" RELATED [ChEBI] +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:26208 ! polyunsaturated fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H36O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "332.528" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "332.27153" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string + [Term] id: CHEBI:132543 name: fatty acid 22:5 @@ -3430,6 +3470,22 @@ synonym: "sebacic acid anions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:41865 ! sebacic acid +[Term] +id: CHEBI:132960 +name: 3-phosphoglycerate +namespace: chebi_ontology +def: "An organic anion obtained by deprotonation of at least one of the acidic groups of 3-phosphoglyceric acid." [] +subset: 3_STAR +synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid anion" RELATED [ChEBI] +synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid anions" RELATED [ChEBI] +synonym: "3-phosphoglycerate anion" RELATED [ChEBI] +synonym: "3-phosphoglycerate anions" RELATED [ChEBI] +synonym: "3-phosphoglycerates" RELATED [ChEBI] +synonym: "3-phosphoglyceric acid anion" RELATED [ChEBI] +synonym: "3-phosphoglyceric acid anions" RELATED [ChEBI] +is_a: CHEBI:25696 ! organic anion +relationship: is_conjugate_base_of CHEBI:17050 ! 3-phosphoglyceric acid + [Term] id: CHEBI:132961 name: methylsuccinate @@ -3564,8 +3620,8 @@ subset: 3_STAR synonym: "1-[(2S)-2-azaniumyl-5-carbamimidamidopentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-carbamimidamido-1-carboxylatobutyl]-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC] synonym: "1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-{[azaniumyl(imino)methyl]amino}-1-carboxylatobutyl]-L-phenylalaninamide" EXACT IUPAC_NAME [IUPAC] synonym: "bradykinin" RELATED [UniProt] -is_a: CHEBI:60466 ! peptide zwitterion -relationship: is_tautomer_of CHEBI:3165 ! bradykinin +is_a: CHEBI:60194 ! peptide cation +relationship: is_conjugate_acid_of CHEBI:3165 ! bradykinin property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H75N15O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1" xsd:string @@ -3871,6 +3927,21 @@ subset: 3_STAR synonym: "metal oxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide +[Term] +id: CHEBI:133445 +name: saturated fatty acyl-L-carnitine +namespace: chebi_ontology +def: "An O-acylcarnitine in which the R is a saturated fatty acyl chain." [] +subset: 3_STAR +synonym: "a saturated fatty acyl-L-carnitine" RELATED [UniProt] +is_a: CHEBI:176910 ! fatty acyl-L-carnitine +is_a: CHEBI:75659 ! O-acyl-L-carnitine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14NO4R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "188.201" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "188.09228" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C" xsd:string + [Term] id: CHEBI:133446 name: monounsaturated fatty acyl-L-carnitine @@ -4905,6 +4976,7 @@ synonym: "PE 36:4" RELATED [ChEBI] synonym: "PE(36:4)" RELATED [ChEBI] synonym: "phosphatidylethanolamine(36:4)" RELATED [ChEBI] is_a: CHEBI:16038 ! phosphatidylethanolamine +relationship: is_tautomer_of CHEBI:71730 ! phosphatidylethanolamine 36:4 zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H74NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.146" xsd:string @@ -5151,6 +5223,20 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "286.205" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.07106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1(C=2C(=C(N)N=CN2)N=C1)C[C@H](OCP(O)(=O)[O-])C" xsd:string +[Term] +id: CHEBI:134526 +name: S-(long-chain fatty acyl)-L-cysteine +namespace: chebi_ontology +def: "An L-cysteine derivative obtained by formal condensation of the carboxy group of any long-chain fatty acid with the side-chain thiol group of L-cysteine." [] +subset: 3_STAR +is_a: CHEBI:51277 ! thioester +is_a: CHEBI:83824 ! L-cysteine derivative +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6NO3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "148.162" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.00684" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(O)[C@@H](N)CSC(*)=O" xsd:string + [Term] id: CHEBI:134547 name: TOP-53 @@ -6192,6 +6278,21 @@ synonym: "5beta-steroid" RELATED [ChEBI] synonym: "5beta-steroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid +[Term] +id: CHEBI:137040 +name: short chain fatty acyl-CoA(4-) +namespace: chebi_ontology +def: "A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any short-chain fatty acyl-CoA; major species at pH 7.3." [] +subset: 3_STAR +synonym: "a short-chain fatty acyl-CoA" RELATED [UniProt] +is_a: CHEBI:77636 ! fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:61905 ! short-chain fatty acyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H31N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "790.507" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "790.07100" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O" xsd:string + [Term] id: CHEBI:137041 name: quinine(1+) @@ -6295,6 +6396,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "179.14948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.03498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Oc1ccccc1C([O-])=O" xsd:string +[Term] +id: CHEBI:1372 +name: 1-pyrroline-5-carboxylic acid +namespace: chebi_ontology +def: "A 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group." [] +subset: 3_STAR +synonym: "3,4-Dihydro-2H-Pyrrole-2-carboxylate" RELATED [KEGG_COMPOUND] +synonym: "3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "Delta(1)-pyrroline-5-carboxylic acid" RELATED [ChemIDplus] +xref: Beilstein:111941 {source="Beilstein"} +xref: CAS:2906-39-0 {source="ChemIDplus"} +xref: HMDB:HMDB0001301 +xref: KEGG:C04322 +xref: Reaxys:111941 {source="Reaxys"} +is_a: CHEBI:19098 ! 1-pyrrolinecarboxylic acid +relationship: is_conjugate_acid_of CHEBI:15893 ! 1-pyrroline-5-carboxylate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAKNKKXGALPNW-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "113.11460" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.04768" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCC=N1" xsd:string + [Term] id: CHEBI:137419 name: secondary ammonium ion @@ -7162,6 +7287,20 @@ is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35350 ! hydroxy steroid is_a: CHEBI:36078 ! cholanoid +[Term] +id: CHEBI:138370 +name: N(6)-(gamma-glutamyl)lysine residue +namespace: chebi_ontology +def: "An L-alpha-amino acid residue that is a representative structure of a protein with an N(6)-(gamma-glutamyl)lysine crosslink." [] +subset: 3_STAR +synonym: "N(6)-(5-glutamyl)-lysine residues" RELATED [UniProt] +is_a: CHEBI:83228 ! L-alpha-amino acid residue +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H17N3O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "239.271" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.12699" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](C(*)=O)N*)CCCNC(=O)CC[C@@H](C(*)=O)N*" xsd:string + [Term] id: CHEBI:13850 name: apoprotein @@ -7617,6 +7756,7 @@ synonym: "monounsaturated fatty acyl-Coenzyme A" RELATED [ChEBI] xref: PMID:17277381 {source="Europe PMC"} xref: PMID:3382682 {source="Europe PMC"} is_a: CHEBI:51006 ! unsaturated fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:77331 ! monounsaturated fatty acyl-CoA(4-) [Term] id: CHEBI:139588 @@ -11728,6 +11868,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "237.21554" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "237.08619" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1" xsd:string +[Term] +id: CHEBI:15374 +name: 4a-hydroxytetrahydrobiopterin +namespace: chebi_ontology +alt_id: CHEBI:10740 +alt_id: CHEBI:12053 +def: "A tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position." [] +subset: 3_STAR +synonym: "2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC] +synonym: "4a-Hydroxy-5,6,4,8-tetrahydrobiopterin" RELATED [KEGG_COMPOUND] +xref: CAS:70110-58-6 {source="ChemIDplus"} +xref: MetaCyc:CPD-5881 +is_a: CHEBI:30436 ! tetrahydropterin +is_a: CHEBI:73080 ! hemiaminal +relationship: has_functional_parent CHEBI:15372 ! 5,6,7,8-tetrahydrobiopterin +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N5O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJKIEFUPAPPGBC-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "257.247" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.11240" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=2C(NC(CN1)C(C(C)O)O)(C(N=C(N2)N)=O)O" xsd:string + [Term] id: CHEBI:15377 name: water @@ -11883,6 +12047,55 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "31.998" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=O" xsd:string +[Term] +id: CHEBI:15380 +name: succinyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:10746 +alt_id: CHEBI:15127 +alt_id: CHEBI:26811 +alt_id: CHEBI:45541 +alt_id: CHEBI:9310 +def: "An omega-carboxyacyl-CoA having succinoyl as the S-acyl component." [] +subset: 3_STAR +synonym: "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] +synonym: "Coenzyme A, S-(hydrogen butanedioate)" RELATED [ChemIDplus] +synonym: "S-(3-carboxy-propionyl)-CoA" RELATED [ChEBI] +synonym: "S-(3-Carboxy-propionyl)-coenzym-A" RELATED [ChEBI] +synonym: "S-(3-carboxypropionyl)-coenzyme-A" RELATED [ChEBI] +synonym: "S-(hydrogen succinyl)-CoA" RELATED [ChEBI] +synonym: "S-(Hydrogen succinyl)coenzyme A" RELATED [ChemIDplus] +synonym: "Succinyl coenzyme A" RELATED [KEGG_COMPOUND] +synonym: "Succinyl-CoA" EXACT [KEGG_COMPOUND] +synonym: "succinyl-CoA" EXACT [JCBN] +synonym: "SUCCINYL-COENZYME A" RELATED [PDBeChem] +synonym: "Succinyl-coenzyme A" RELATED [ChemIDplus] +xref: CAS:604-98-8 {source="KEGG COMPOUND"} +xref: CAS:604-98-8 {source="ChemIDplus"} +xref: DrugBank:DB03699 +xref: KEGG:C00091 +xref: KNApSAcK:C00019546 +xref: PDBeChem:SCA +xref: PMID:15627487 {source="Europe PMC"} +xref: PMID:17259607 {source="Europe PMC"} +xref: PMID:38930 {source="Europe PMC"} +xref: PMID:7462221 {source="Europe PMC"} +xref: Reaxys:78365 {source="Reaxys"} +xref: UM-BBD_compID:c0344 {source="UM-BBD"} +is_a: CHEBI:37555 ! omega-carboxyacyl-CoA +relationship: has_functional_parent CHEBI:15346 ! coenzyme A +relationship: has_role CHEBI:35222 ! inhibitor +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57292 ! succinyl-CoA(5-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H40N7O19P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VNOYUJKHFWYWIR-ITIYDSSPSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "867.60816" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "867.13125" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O" xsd:string + [Term] id: CHEBI:15393 name: (+)-borneol @@ -12393,6 +12606,37 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "410.730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.39125" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" xsd:string +[Term] +id: CHEBI:15466 +name: (S)-methylmalonyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:11038 +alt_id: CHEBI:11068 +alt_id: CHEBI:18742 +alt_id: CHEBI:384 +alt_id: CHEBI:43874 +def: "The (S)-enantiomer of methylmalonyl-CoA." [] +subset: 3_STAR +synonym: "(S)-2-Methyl-3-oxopropanoyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "(S)-2-Methyl-3-oxopropionyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "(S)-3-oxo-2-methylpropanoyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "(S)-Methylmalonyl-CoA" EXACT [KEGG_COMPOUND] +synonym: "(S)-Methylmalonyl-coenzyme A" RELATED [KEGG_COMPOUND] +synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] +xref: KEGG:C00683 +is_a: CHEBI:16625 ! methylmalonyl-CoA +relationship: has_functional_parent CHEBI:15346 ! coenzyme A +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57327 ! (S)-methylmalonyl-CoA(5-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H40N7O19P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZFOKIKEPGUZEN-IBNUZSNCSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "867.60816" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "867.13125" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" xsd:string + [Term] id: CHEBI:15524 name: glutaryl-CoA @@ -12431,6 +12675,45 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "881.63474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "881.14690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O" xsd:string +[Term] +id: CHEBI:15525 +name: palmitoyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:14397 +alt_id: CHEBI:14732 +alt_id: CHEBI:24543 +alt_id: CHEBI:7898 +def: "A long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A." [] +subset: 3_STAR +synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "Coenzyme A, S-hexadecanoate" RELATED [ChemIDplus] +synonym: "Hexadecanoyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "Palmitoyl coenzyme A" RELATED [ChemIDplus] +synonym: "Palmitoyl-CoA" EXACT [KEGG_COMPOUND] +synonym: "S-Palmitoylcoenzyme A" RELATED [ChemIDplus] +xref: Beilstein:78534 {source="Beilstein"} +xref: CAS:1763-10-6 {source="ChemIDplus"} +xref: CAS:1763-10-6 {source="KEGG COMPOUND"} +xref: KEGG:C00154 +xref: KNApSAcK:C00007462 +is_a: CHEBI:33184 ! long-chain fatty acyl-CoA +is_a: CHEBI:65122 ! 3-substituted propionyl-CoA +is_a: CHEBI:76194 ! palmitoyl bioconjugate +is_a: CHEBI:85348 ! 11,12-saturated fatty acyl-CoA +relationship: has_functional_parent CHEBI:15346 ! coenzyme A +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +relationship: has_functional_parent CHEBI:7896 ! hexadecanoate +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57379 ! palmitoyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H66N7O17P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNBKLUUYKPBKDU-BBECNAHFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1005.945" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1005.34488" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O" xsd:string + [Term] id: CHEBI:15531 name: malonyl-CoA @@ -12480,6 +12763,76 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "853.58158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "853.11560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O" xsd:string +[Term] +id: CHEBI:15539 +name: propionyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:14904 +alt_id: CHEBI:14907 +alt_id: CHEBI:26295 +alt_id: CHEBI:8479 +def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid." [] +subset: 3_STAR +synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "Propanoyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "propanoyl-coenzyme A" RELATED [ChEBI] +synonym: "Propionyl coenzyme A" RELATED [KEGG_COMPOUND] +synonym: "Propionyl-CoA" EXACT [KEGG_COMPOUND] +synonym: "Propionyl-coenzyme A" RELATED [ChemIDplus] +synonym: "S-propanoyl-CoA" RELATED [ChEBI] +synonym: "S-propanoyl-coenzyme A" RELATED [ChEBI] +synonym: "S-Propionyl-coenzym-A" RELATED [ChEBI] +synonym: "S-Propionylcoenzyme A" RELATED [ChemIDplus] +xref: CAS:317-66-8 {source="ChemIDplus"} +xref: CAS:317-66-8 {source="KEGG COMPOUND"} +xref: Chemspider:83731 +xref: DrugBank:DB02912 +xref: FooDB:FDB022529 +xref: HMDB:HMDB0001275 +xref: KEGG:C00100 +xref: PDBeChem:1VU +xref: PMID:12700259 {source="Europe PMC"} +xref: PMID:12824185 {source="Europe PMC"} +xref: PMID:15514053 {source="Europe PMC"} +xref: PMID:15518551 {source="Europe PMC"} +xref: PMID:1595124 {source="Europe PMC"} +xref: PMID:1819469 {source="Europe PMC"} +xref: PMID:2009071 {source="Europe PMC"} +xref: PMID:23435886 {source="Europe PMC"} +xref: PMID:24206647 {source="Europe PMC"} +xref: PMID:24497638 {source="Europe PMC"} +xref: PMID:24623648 {source="Europe PMC"} +xref: PMID:25398867 {source="Europe PMC"} +xref: PMID:26170412 {source="Europe PMC"} +xref: PMID:27227837 {source="Europe PMC"} +xref: PMID:27377381 {source="Europe PMC"} +xref: PMID:27557613 {source="Europe PMC"} +xref: PMID:27820805 {source="Europe PMC"} +xref: PMID:28189105 {source="Europe PMC"} +xref: PMID:28202954 {source="Europe PMC"} +xref: PMID:28760847 {source="Europe PMC"} +xref: PMID:29033250 {source="Europe PMC"} +xref: PMID:29056341 {source="Europe PMC"} +xref: PMID:29381332 {source="Europe PMC"} +xref: PMID:3003041 {source="Europe PMC"} +xref: Reaxys:78167 {source="Reaxys"} +xref: UM-BBD_compID:c0363 {source="UM-BBD"} +xref: Wikipedia:Propionyl-CoA +is_a: CHEBI:17984 ! acyl-CoA +relationship: has_functional_parent CHEBI:15346 ! coenzyme A +relationship: has_functional_parent CHEBI:30768 ! propionic acid +relationship: has_role CHEBI:25212 ! metabolite +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57392 ! propionyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H40N7O17P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAQREVBBADEHPA-IEXPHMLFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "823.600" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "823.14143" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N" xsd:string + [Term] id: CHEBI:15551 name: prostaglandin E2 @@ -13347,6 +13700,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "459.463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "459.18663" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2" xsd:string +[Term] +id: CHEBI:15642 +name: 4a-hydroxy-L-erythro-5,6,7,8-tetrahydrobiopterin +namespace: chebi_ontology +alt_id: CHEBI:10926 +alt_id: CHEBI:136571 +alt_id: CHEBI:18604 +alt_id: CHEBI:254 +def: "A 4a-hydroxytetrahydrobiopterin which has R configuration at position 6 and in which the dihydroxypropyl substituent has L-erythro configuration." [] +subset: 3_STAR +synonym: "(4aS,6R)-4a-hydroxy-L-erythro-5,6,7,8-tetrahydrobiopterin" RELATED [UniProt] +synonym: "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one" EXACT IUPAC_NAME [IUPAC] +synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" RELATED [KEGG_COMPOUND] +xref: KEGG:C15522 +xref: MetaCyc:CPD-5881 +is_a: CHEBI:15374 ! 4a-hydroxytetrahydrobiopterin +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N5O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJKIEFUPAPPGBC-XXKOCQOQSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "257.247" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.11240" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=2[C@@](N[C@H](CN1)[C@H]([C@H](C)O)O)(C(N=C(N2)N)=O)O" xsd:string + [Term] id: CHEBI:156473 name: cyclobutanes @@ -13503,6 +13880,55 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "942.02980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "941.47058" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO" xsd:string +[Term] +id: CHEBI:15684 +name: (R)-2,3-dihydroxy-3-methylbutanoic acid +namespace: chebi_ontology +alt_id: CHEBI:10966 +alt_id: CHEBI:18645 +alt_id: CHEBI:305 +subset: 3_STAR +synonym: "(2R)-2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(R)-2,3-Dihydroxy-isovaleric acid" RELATED [KEGG_COMPOUND] +xref: Beilstein:1722372 {source="Beilstein"} +xref: KEGG:C04272 +is_a: CHEBI:15689 ! 2,3-dihydroxy-3-methylbutanoic acid +relationship: is_conjugate_acid_of CHEBI:49072 ! (R)-2,3-dihydroxy-3-methylbutanoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JTEYKUFKXGDTEU-VKHMYHEASA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "134.13050" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.05791" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(O)[C@@H](O)C(O)=O" xsd:string + +[Term] +id: CHEBI:15689 +name: 2,3-dihydroxy-3-methylbutanoic acid +namespace: chebi_ontology +alt_id: CHEBI:881 +def: "A dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3." [] +subset: 3_STAR +synonym: "2,3-dihydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "2,3-dihydroxy-3-methylbutyric acid" RELATED [ChEBI] +synonym: "2,3-Dihydroxy-isovaleric acid" RELATED [KEGG_COMPOUND] +synonym: "alpha,beta-Dihydroxyisovaleric acid" RELATED [ChemIDplus] +xref: Beilstein:1756569 {source="Beilstein"} +xref: CAS:1756-18-9 {source="ChemIDplus"} +xref: KEGG:C04039 +xref: KNApSAcK:C00019678 +is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid +relationship: has_functional_parent CHEBI:28484 ! isovaleric acid +relationship: has_functional_parent CHEBI:30772 ! butyric acid +relationship: is_conjugate_acid_of CHEBI:11424 ! 2,3-dihydroxy-3-methylbutanoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JTEYKUFKXGDTEU-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "134.13050" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.05791" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(O)C(O)C(O)=O" xsd:string + [Term] id: CHEBI:15693 name: aldose @@ -14776,6 +15202,68 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "146.09814" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.02262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H](CCC([O-])=O)C([O-])=O" xsd:string +[Term] +id: CHEBI:15811 +name: O-phospho-L-serine +namespace: chebi_ontology +alt_id: CHEBI:12718 +alt_id: CHEBI:21966 +alt_id: CHEBI:7692 +def: "The L-enantiomer of O-phosphoserine." [] +subset: 3_STAR +synonym: "(+)-L-serine dihydrogen phosphate (ester)" RELATED [ChemIDplus] +synonym: "(2S)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC] +synonym: "(S)-2-amino-3-hydroxypropanoic acid 3-phosphate" RELATED [ChEBI] +synonym: "3-Phosphoserine" RELATED [KEGG_COMPOUND] +synonym: "Dexfosfoserine" RELATED [KEGG_COMPOUND] +synonym: "dexfosfoserine" RELATED INN [ChemIDplus] +synonym: "L-O-Phosphoserine" RELATED [KEGG_COMPOUND] +synonym: "O-Phospho-L-serine" EXACT [KEGG_COMPOUND] +synonym: "O-phosphono-L-serine" EXACT IUPAC_NAME [IUPAC] +synonym: "O-phosphoserine" RELATED [ChemIDplus] +synonym: "phosphoserine" RELATED [ChEBI] +xref: Beilstein:1726826 {source="Beilstein"} +xref: CAS:407-41-0 {source="KEGG COMPOUND"} +xref: CAS:407-41-0 {source="ChemIDplus"} +xref: Drug_Central:4120 {source="DrugCentral"} +xref: Gmelin:675662 {source="Gmelin"} +xref: HMDB:HMDB0000272 +xref: KEGG:C01005 +xref: KNApSAcK:C00007287 +xref: MetaCyc:3-P-SERINE +xref: Patent:EP2444481 +xref: PDBeChem:SEP +xref: PMID:1368590 {source="Europe PMC"} +xref: PMID:1550070 {source="Europe PMC"} +xref: PMID:16665799 {source="Europe PMC"} +xref: PMID:17765195 {source="Europe PMC"} +xref: PMID:20696157 {source="Europe PMC"} +xref: PMID:2190623 {source="Europe PMC"} +xref: PMID:22581076 {source="Europe PMC"} +xref: PMID:3924662 {source="Europe PMC"} +xref: PMID:5583990 {source="Europe PMC"} +xref: PMID:6526818 {source="Europe PMC"} +xref: PMID:8017107 {source="Europe PMC"} +xref: Reaxys:1726826 {source="Reaxys"} +xref: Wikipedia:3-phosphoserine +is_a: CHEBI:37712 ! O-phosphoserine +relationship: has_role CHEBI:62089 ! EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77089 ! EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor +relationship: has_role CHEBI:77090 ! EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:57524 ! O-phosphonato-L-serine(2-) +relationship: is_enantiomer_of CHEBI:37713 ! O-phospho-D-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZQFBWGGLXLEPQ-REOHCLBHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "185.07252" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.00892" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](COP(O)(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:15816 name: D-arginine @@ -15499,6 +15987,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "125.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "125.01466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CS(O)(=O)=O)N" xsd:string +[Term] +id: CHEBI:15893 +name: 1-pyrroline-5-carboxylate +namespace: chebi_ontology +alt_id: CHEBI:11297 +alt_id: CHEBI:11689 +alt_id: CHEBI:19095 +alt_id: CHEBI:19873 +alt_id: CHEBI:26458 +def: "A 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid." [] +subset: 3_STAR +synonym: "1-pyrroline-5-carboxylate" EXACT [UniProt] +synonym: "3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC] +xref: KEGG:C04322 +is_a: CHEBI:26457 ! 1-pyrrolinecarboxylate +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:1372 ! 1-pyrroline-5-carboxylic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAKNKKXGALPNW-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "112.107" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.04040" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1=CCCC1C([O-])=O" xsd:string + [Term] id: CHEBI:15897 name: N-(long-chain-acyl)ethanolamine @@ -15582,6 +16096,7 @@ synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "BETA-D-GLUCOSE" EXACT [PDBeChem] synonym: "beta-D-Glucose" EXACT [KEGG_COMPOUND] synonym: "beta-D-glucose" EXACT [UniProt] +synonym: "D-gluco-Hexose" RELATED [ChEBI] synonym: "WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1281607 {source="Beilstein"} xref: CAS:492-61-5 {source="NIST Chemistry WebBook"} @@ -16387,6 +16902,37 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "61.08312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCO" xsd:string +[Term] +id: CHEBI:16001 +name: 3-phospho-D-glyceroyl dihydrogen phosphate +namespace: chebi_ontology +alt_id: CHEBI:11881 +alt_id: CHEBI:1658 +alt_id: CHEBI:20189 +def: "The (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate." [] +subset: 3_STAR +synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid" RELATED [KEGG_COMPOUND] +synonym: "1,3-Bisphospho-D-glycerate" RELATED [KEGG_COMPOUND] +synonym: "3-Phospho-D-glyceroyl phosphate" RELATED [KEGG_COMPOUND] +xref: CAS:38168-82-0 {source="KEGG COMPOUND"} +xref: KEGG:C00236 +xref: KNApSAcK:C00019552 +xref: PDBeChem:X15 +is_a: CHEBI:16826 ! acyl monophosphate +is_a: CHEBI:28907 ! 2,3-bisphosphoglyceric acid +relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57604 ! 3-phosphonato-D-glyceroyl phosphate(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O10P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LJQLQCAXBUHEAZ-UWTATZPHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "266.03714" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "265.95927" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O" xsd:string + [Term] id: CHEBI:16004 name: (R)-lactate @@ -17313,6 +17859,37 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "536.27580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.04446" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" xsd:string +[Term] +id: CHEBI:16084 +name: beta-D-fructofuranose 6-phosphate +namespace: chebi_ontology +alt_id: CHEBI:10375 +alt_id: CHEBI:12352 +alt_id: CHEBI:22768 +alt_id: CHEBI:42378 +def: "A D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position." [] +subset: 3_STAR +synonym: "6-O-phosphono-beta-D-fructofuranose" RELATED [IUPAC] +synonym: "beta-D-fructofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "beta-D-Fructose 6-phosphate" RELATED [KEGG_COMPOUND] +synonym: "FRUCTOSE-6-PHOSPHATE" RELATED [PDBeChem] +xref: Beilstein:2334545 {source="Beilstein"} +xref: KEGG:C05345 +xref: KNApSAcK:C00019548 +xref: PDBeChem:F6P +xref: Wikipedia:Fructose_6-phosphate +is_a: CHEBI:61553 ! D-fructofuranose 6-phosphate +relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:57634 ! beta-D-fructofuranose 6-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BGWGXPAPYGQALX-ARQDHWQXSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "260.13578" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02972" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:16087 name: isocitrate(3-) @@ -17359,6 +17936,9 @@ synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC] synonym: "TETRATHIONATE" RELATED [PDBeChem] synonym: "Thiosulfate" RELATED [KEGG_COMPOUND] synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC] +synonym: "thiosulfate (S2O3(2-))" RELATED [ChEBI] +synonym: "thiosulfate dianion" RELATED [ChEBI] +synonym: "thiosulfate ion" RELATED [ChEBI] synonym: "thiosulfate ion(2-)" RELATED [ChemIDplus] synonym: "thiosulphate" RELATED [ChemIDplus] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" RELATED [IUPAC] @@ -17366,6 +17946,8 @@ synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14383-50-7 {source="ChemIDplus"} xref: Gmelin:2031 {source="Gmelin"} xref: PDBeChem:THJ +xref: UM-BBD_compID:c0570 {source="UM-BBD"} +xref: Wikipedia:Thiosulfate is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion @@ -17692,6 +18274,7 @@ xref: Wikipedia:Ammonia is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:35107 ! azane is_a: CHEBI:37176 ! mononuclear parent hydride +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59740 ! nucleophilic reagent @@ -18528,6 +19111,7 @@ is_a: CHEBI:26421 ! pyridines is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene is_a: CHEBI:50893 ! azaarene +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H5N" xsd:string @@ -19356,6 +19940,44 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "204.22526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" xsd:string +[Term] +id: CHEBI:16300 +name: alpha-D-ribose 1-phosphate +namespace: chebi_ontology +alt_id: CHEBI:10269 +alt_id: CHEBI:12329 +alt_id: CHEBI:12330 +alt_id: CHEBI:22412 +alt_id: CHEBI:45429 +alt_id: CHEBI:45482 +def: "The 1-phospho derivative of alpha-D-ribose." [] +subset: 3_STAR +synonym: "1-O-phosphono-alpha-D-ribofuranose" RELATED [ChEBI] +synonym: "1-phospho-alpha-D-ribofuranose" RELATED [ChEBI] +synonym: "alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha-D-Ribose 1-phosphate" EXACT [KEGG_COMPOUND] +synonym: "alpha-D-ribose 1-phosphate" EXACT [ChEBI] +synonym: "D-Ribose 1-phosphate" RELATED [KEGG_COMPOUND] +synonym: "Ribose 1-phosphate" RELATED [KEGG_COMPOUND] +xref: CAS:14075-00-4 {source="ChemIDplus"} +xref: DrugBank:DB03101 +xref: HMDB:HMDB0001489 +xref: KEGG:C00620 +xref: MetaCyc:RIBOSE-1P +xref: PDBeChem:R1P +xref: Reaxys:85832 {source="Reaxys"} +is_a: CHEBI:35425 ! D-ribose 1-phosphate +relationship: has_functional_parent CHEBI:45506 ! alpha-D-ribose +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57720 ! alpha-D-ribose 1-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YXJDFQJKERBOBM-TXICZTDVSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "230.10980" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "230.01915" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:16301 name: nitrite @@ -20772,6 +21394,33 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "488.32412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "488.10733" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O" xsd:string +[Term] +id: CHEBI:16444 +name: 2-acetyllactic acid +namespace: chebi_ontology +alt_id: CHEBI:11495 +alt_id: CHEBI:19433 +alt_id: CHEBI:983 +def: "A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively." [] +subset: 3_STAR +synonym: "2-Acetolactate" RELATED [KEGG_COMPOUND] +synonym: "2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC] +xref: KEGG:C00900 +xref: KNApSAcK:C00019658 +is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone +is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid +is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid +relationship: has_functional_parent CHEBI:30772 ! butyric acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:57774 ! 2-acetyllactate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NMDWGEGFJUBKLB-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11462" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.04226" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)C(C)(O)C(O)=O" xsd:string + [Term] id: CHEBI:16449 name: alanine @@ -20815,6 +21464,52 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(N)C(O)=O" xsd:string +[Term] +id: CHEBI:16452 +name: oxaloacetate(2-) +namespace: chebi_ontology +alt_id: CHEBI:12820 +alt_id: CHEBI:14703 +alt_id: CHEBI:24958 +alt_id: CHEBI:25731 +def: "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid." [] +subset: 3_STAR +synonym: "2-oxobutanedioate" EXACT IUPAC_NAME [IUPAC] +synonym: "oxalacetate" RELATED [ChEBI] +synonym: "oxaloacetate" RELATED [ChEBI] +synonym: "oxaloacetate" RELATED [UniProt] +synonym: "oxaloacetate dianion" RELATED [ChEBI] +synonym: "oxobutanedioate" RELATED [ChemIDplus] +synonym: "oxobutanedioic acid, ion(2-)" RELATED [ChemIDplus] +synonym: "oxosuccinate" RELATED [ChEBI] +xref: Beilstein:3605372 {source="Beilstein"} +xref: CAS:149-63-3 {source="ChemIDplus"} +xref: Gmelin:1242579 {source="Gmelin"} +xref: KEGG:C00036 +xref: MetaCyc:OXALACETIC_ACID +xref: PMID:19793063 {source="Europe PMC"} +xref: PMID:21098488 {source="Europe PMC"} +xref: PMID:21175886 {source="Europe PMC"} +xref: PMID:21178163 {source="Europe PMC"} +xref: PMID:21185899 {source="Europe PMC"} +xref: PMID:21434608 {source="Europe PMC"} +xref: PMID:21495723 {source="Europe PMC"} +xref: PMID:21745184 {source="Europe PMC"} +xref: Reaxys:3605372 {source="Reaxys"} +is_a: CHEBI:133294 ! oxo dicarboxylic acid dianion +is_a: CHEBI:61336 ! C4-dicarboxylate +relationship: has_functional_parent CHEBI:30031 ! succinate(2-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:30744 ! oxaloacetic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H2O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KHPXUQMNIQBQEV-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "130.05568" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.99132" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CC(=O)C([O-])=O" xsd:string + [Term] id: CHEBI:16454 name: pantothenate @@ -22446,6 +23141,45 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "628.15830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "627.93967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" xsd:string +[Term] +id: CHEBI:16625 +name: methylmalonyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:14604 +alt_id: CHEBI:19683 +alt_id: CHEBI:6882 +def: "A member of the class of malonyl-CoAs that is malonyl-CoA carrying a methyl group on the malony side chain." [] +subset: 3_STAR +synonym: "2-methyl-3-oxopropanoyl-CoAs" RELATED [ChEBI] +synonym: "2-Methylmalonyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "2-methylmalonyl-CoA" RELATED [ChEBI] +synonym: "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "Methylmalonyl coemzyme A" RELATED [KEGG_COMPOUND] +synonym: "Methylmalonyl coenzyme A" RELATED [KEGG_COMPOUND] +synonym: "methylmalonyl coenzyme A" RELATED [ChEBI] +synonym: "Methylmalonyl-CoA" EXACT [KEGG_COMPOUND] +xref: CAS:1264-45-5 {source="ChemIDplus"} +xref: CAS:1264-45-5 {source="KEGG COMPOUND"} +xref: HMDB:HMDB0001269 +xref: KEGG:C02557 +xref: MetaCyc:Methylmalonyl-CoA +xref: PDBeChem:MCA +xref: PMID:24329397 {source="Europe PMC"} +xref: PMID:24568291 {source="Europe PMC"} +xref: Reaxys:78364 {source="Reaxys"} +xref: Wikipedia:Methylmalonyl-CoA +is_a: CHEBI:25136 ! malonyl-CoAs +relationship: has_functional_parent CHEBI:30860 ! methylmalonic acid +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:59916 ! methylmalonyl-CoA(5-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H40N7O19P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZFOKIKEPGUZEN-FBMOWMAESA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "867.60700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "867.13125" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" xsd:string + [Term] id: CHEBI:16632 name: vanillate @@ -22596,6 +23330,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCC[C@H](N)C(O)=O" xsd:string +[Term] +id: CHEBI:16645 +name: preuroporphyrinogen +namespace: chebi_ontology +alt_id: CHEBI:14423 +alt_id: CHEBI:24716 +alt_id: CHEBI:5809 +subset: 3_STAR +synonym: "(hydroxymethyl)bilane" RELATED [ChemIDplus] +synonym: "3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChEBI] +synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" RELATED [ChemIDplus] +synonym: "Hydroxymethylbilane" RELATED [KEGG_COMPOUND] +synonym: "preuroporphyrinogen" EXACT [ChemIDplus] +xref: Beilstein:1209089 {source="Beilstein"} +xref: CAS:71861-60-4 {source="KEGG COMPOUND"} +xref: CAS:71861-60-4 {source="ChemIDplus"} +xref: CAS:73023-76-4 {source="KEGG COMPOUND"} +xref: KEGG:C01024 +xref: KNApSAcK:C00007374 +is_a: CHEBI:22866 ! bilanes +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:57845 ! preuroporphyrinogen(8-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H46N4O17" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WDFJYRZCZIUBPR-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "854.81000" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "854.28580" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" xsd:string + [Term] id: CHEBI:16646 name: carbohydrate @@ -22695,6 +23461,37 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "89.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.02442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](O)C([O-])=O" xsd:string +[Term] +id: CHEBI:16659 +name: D-glycerate +namespace: chebi_ontology +alt_id: CHEBI:10999 +alt_id: CHEBI:12985 +alt_id: CHEBI:21027 +def: "A glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group." [] +subset: 3_STAR +synonym: "(2R)-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(R)-glycerate" RELATED [UniProt] +synonym: "(R)-glycerate" RELATED [HMDB] +synonym: "(R)-glycerate anion" RELATED [ChEBI] +synonym: "alpha,beta-Hydroxypropionate" RELATED [HMDB] +xref: Beilstein:6114954 {source="Beilstein"} +xref: Gmelin:1146853 {source="Gmelin"} +xref: HMDB:HMDB0000139 +xref: KEGG:C00258 +xref: MetaCyc:GLYCERATE +xref: Reaxys:6114954 {source="Reaxys"} +is_a: CHEBI:33871 ! glycerate +relationship: has_role CHEBI:84735 ! algal metabolite +relationship: is_conjugate_base_of CHEBI:32398 ! D-glyceric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RBNPOMFGQQGHHO-UWTATZPHSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "105.06940" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.01933" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](O)C([O-])=O" xsd:string + [Term] id: CHEBI:16666 name: prephenic acid @@ -24201,7 +24998,7 @@ synonym: "l-alpha-lysophosphatidylcholine" RELATED [ChEBI] synonym: "LPC" RELATED [ChEBI] xref: KEGG:C04233 xref: PMID:15913955 {source="Europe PMC"} -is_a: CHEBI:11502 ! 2-acylglycerophosphocholine +is_a: CHEBI:11502 ! 2-acylglycerophosphocholine(1+) relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:57875 ! 2-acyl-sn-glycero-3-phosphocholine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string @@ -24513,6 +25310,7 @@ subset: 2_STAR synonym: "a 1-O-(1Z-alkenyl)-2-acyl-sn-glycerolipid" RELATED [UniProt] synonym: "a plasmalogen" RELATED [SUBMITTER] is_a: CHEBI:35741 ! glycerolipid +relationship: has_functional_parent CHEBI:193594 ! 1-(Z)-alk-1-enyl-2-lyso-sn-glycerolipid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7O4R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.118" xsd:string @@ -24859,6 +25657,78 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "232.283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.12118" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(C=C2C(=CNC12)CCNC(=O)C)OC" xsd:string +[Term] +id: CHEBI:16797 +name: 1-methylnicotinamide +namespace: chebi_ontology +alt_id: CHEBI:11267 +alt_id: CHEBI:18635 +alt_id: CHEBI:646 +def: "A pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent." [] +subset: 3_STAR +synonym: "1-methyl nicotinamide" RELATED [ChemIDplus] +synonym: "1-Methylnicotinamide" EXACT [KEGG_COMPOUND] +synonym: "1-methylnicotinamide" EXACT [UniProt] +synonym: "1-methylnicotinamide cation" RELATED [ChEBI] +synonym: "3-(aminocarbonyl)-1-methylpyridinium" RELATED [ChemIDplus] +synonym: "3-carbamoyl-1-methylpyridin-1-ium" RELATED [HMDB] +synonym: "3-carbamoyl-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC] +synonym: "N(1)-Methylnicotinamide" RELATED [ChemIDplus] +synonym: "N(1)-methylnicotinamide" RELATED [HMDB] +synonym: "N-1-methylnicotinamide" RELATED [HMDB] +synonym: "Trigonellinamide" RELATED [ChemIDplus] +xref: CAS:3106-60-3 {source="ChemIDplus"} +xref: Chemspider:444 +xref: FooDB:FDB022188 +xref: HMDB:HMDB0000699 +xref: KEGG:C02918 +xref: KNApSAcK:C00052106 +xref: MetaCyc:CPD-396 +xref: PDBeChem:8GC +xref: PMID:10644906 {source="Europe PMC"} +xref: PMID:11199218 {source="Europe PMC"} +xref: PMID:11952169 {source="Europe PMC"} +xref: PMID:12829005 {source="Europe PMC"} +xref: PMID:12856834 {source="Europe PMC"} +xref: PMID:145178 {source="Europe PMC"} +xref: PMID:160917 {source="Europe PMC"} +xref: PMID:16197374 {source="Europe PMC"} +xref: PMID:17641676 {source="Europe PMC"} +xref: PMID:17826027 {source="Europe PMC"} +xref: PMID:18373238 {source="Europe PMC"} +xref: PMID:18953089 {source="Europe PMC"} +xref: PMID:19307696 {source="Europe PMC"} +xref: PMID:22770225 {source="Europe PMC"} +xref: PMID:22932811 {source="Europe PMC"} +xref: PMID:25129409 {source="Europe PMC"} +xref: PMID:25552403 {source="Europe PMC"} +xref: PMID:26066674 {source="Europe PMC"} +xref: PMID:26115505 {source="Europe PMC"} +xref: PMID:28443021 {source="Europe PMC"} +xref: PMID:28720493 {source="Europe PMC"} +xref: PMID:33317539 {source="Europe PMC"} +xref: PMID:33442746 {source="Europe PMC"} +xref: PMID:33523930 {source="Europe PMC"} +xref: PMID:6215856 {source="Europe PMC"} +xref: PMID:6448542 {source="Europe PMC"} +xref: Reaxys:3540351 {source="Reaxys"} +xref: Wikipedia:1-Methylnicotinamide +is_a: CHEBI:50334 ! pyridinium ion +relationship: has_functional_parent CHEBI:17154 ! nicotinamide +relationship: has_role CHEBI:67079 ! anti-inflammatory agent +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:84087 ! human urinary metabolite +relationship: has_role CHEBI:84735 ! algal metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H9N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LDHMAVIPBRSVRG-UHFFFAOYSA-O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "137.161" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.07094" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+]1=CC(=CC=C1)C(N)=O" xsd:string + [Term] id: CHEBI:16799 name: 16alpha-hydroxy steroid @@ -25064,6 +25934,31 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "182.17180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" xsd:string +[Term] +id: CHEBI:16826 +name: acyl monophosphate +namespace: chebi_ontology +alt_id: CHEBI:13246 +alt_id: CHEBI:13725 +alt_id: CHEBI:22222 +alt_id: CHEBI:2454 +def: "An organic phosphate ester or anhydride formed by condensation of phosphoric acid with a carboxylic acid." [] +subset: 3_STAR +synonym: "acyl monophosphate ester" RELATED [ChEBI] +synonym: "acyl monophosphate esters" RELATED [ChEBI] +synonym: "acyl monophosphates" RELATED [ChEBI] +synonym: "Acyl phosphate" RELATED [KEGG_COMPOUND] +synonym: "acyl phosphates" RELATED [ChEBI] +xref: KEGG:C02133 +is_a: CHEBI:25703 ! organic phosphate +is_a: CHEBI:37787 ! acyclic mixed acid anhydride +relationship: is_conjugate_acid_of CHEBI:60199 ! acyl monophosphate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O5PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "124.99730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.96398" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=O)OC([*])=O" xsd:string + [Term] id: CHEBI:16827 name: corticosterone @@ -27651,6 +28546,51 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "262.15166" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "262.04537" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" xsd:string +[Term] +id: CHEBI:17050 +name: 3-phosphoglyceric acid +namespace: chebi_ontology +alt_id: CHEBI:11882 +alt_id: CHEBI:1659 +alt_id: CHEBI:24345 +alt_id: CHEBI:40016 +def: "A monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle." [] +subset: 3_STAR +synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "3-(dihydrogen phosphate)Glycerate" RELATED [HMDB] +synonym: "3-(dihydrogen phosphate)Glyceric acid" RELATED [HMDB] +synonym: "3-Phosphoglycerate" RELATED [KEGG_COMPOUND] +synonym: "3-phosphoglyceric acid" EXACT [UniProt] +synonym: "DL-Glycerate 3-phosphate" RELATED [KEGG_COMPOUND] +synonym: "Glycerate 3-phosphate" RELATED [KEGG_COMPOUND] +synonym: "glycerate 3-phosphates" RELATED [ChEBI] +synonym: "Glyceric acid 3-phosphate" RELATED [HMDB] +xref: CAS:820-11-1 {source="ChemIDplus"} +xref: Chemspider:704 +xref: DrugBank:DB04510 +xref: HMDB:HMDB0000807 +xref: KEGG:C00597 +xref: KNApSAcK:C00007286 +xref: PMID:17439666 {source="Europe PMC"} +xref: PMID:22735334 {source="Europe PMC"} +xref: Reaxys:1726829 {source="Reaxys"} +xref: Wikipedia:3-Phosphoglyceric_acid +is_a: CHEBI:25405 ! monophosphoglyceric acid +is_a: CHEBI:63455 ! tetronic acid derivative +relationship: has_functional_parent CHEBI:33508 ! glyceric acid +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: has_role CHEBI:84735 ! algal metabolite +relationship: is_conjugate_acid_of CHEBI:132960 ! 3-phosphoglycerate +relationship: is_conjugate_acid_of CHEBI:57998 ! 3-phosphoglycerate(3-) +relationship: is_conjugate_acid_of CHEBI:88005 ! 3-phosphoglycerate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSJPPGNTCRNQQC-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "186.05724" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.99294" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(COP(O)(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:17051 name: fluoride @@ -28516,6 +29456,51 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.96519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS([O-])=O" xsd:string +[Term] +id: CHEBI:17138 +name: glyceraldehyde 3-phosphate +namespace: chebi_ontology +alt_id: CHEBI:14333 +alt_id: CHEBI:5446 +def: "An aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms." [] +subset: 3_STAR +synonym: "2-hydroxy-3-(phosphonooxy)propanal" RELATED [ChemIDplus] +synonym: "2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "3-phosphoglyceraldehyde" RELATED [ChemIDplus] +synonym: "DL-Glyceraldehyde 3-phosphate" RELATED [HMDB] +synonym: "GAP" RELATED [ChEBI] +synonym: "gliceraldehido-3-fosfato" RELATED [ChEBI] +synonym: "glyceraldehyde 3-(dihydrogen phosphate)" RELATED [ChEBI] +synonym: "Glyceraldehyde 3-phosphate" EXACT [KEGG_COMPOUND] +synonym: "glyceraldehyde-3-phosphate" RELATED [ChEBI] +synonym: "Glycerinaldehyd-3-phosphat" RELATED [ChEBI] +synonym: "Glyzerinaldehyd-3-phosphat" RELATED [ChEBI] +xref: Beilstein:1725008 {source="Beilstein"} +xref: CAS:142-10-9 {source="KEGG COMPOUND"} +xref: CAS:142-10-9 {source="ChemIDplus"} +xref: CAS:591-59-3 {source="KEGG COMPOUND"} +xref: DrugBank:DB02263 +xref: HMDB:HMDB0001112 +xref: KEGG:C00661 +xref: KNApSAcK:C00007285 +xref: MetaCyc:CPD0-2032 +xref: Reaxys:1725008 {source="Reaxys"} +xref: Wikipedia:3-phosphoglyceraldehyde +is_a: CHEBI:17478 ! aldehyde +is_a: CHEBI:35142 ! aldotriose phosphate +relationship: has_functional_parent CHEBI:5445 ! glyceraldehyde +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:58027 ! glyceraldehyde 3-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXJXRIRHZLFYRP-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "170.05784" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.99802" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C(O)COP(O)(O)=O" xsd:string + [Term] id: CHEBI:17148 name: putrescine @@ -29834,7 +30819,7 @@ property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](OC(=O)CCCCCC id: CHEBI:172406 name: polyfluoroalkyl substance namespace: chebi_ontology -def: "An organofluorine compound that has multiple fluorine atoms attached to an alkyl chain (but atleast one of the carbon atoms in the chain is not fully fluorinated)." [] +def: "An organofluorine compound that has multiple fluorine atoms attached to an alkyl chain (but at least one of the carbon atoms in the chain is not fully fluorinated)." [] subset: 3_STAR synonym: "PFAS" RELATED [ChEBI] synonym: "polyfluoroalkyl substances" RELATED [ChEBI] @@ -31627,6 +32612,50 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "240.30256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.02385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CSSCC(N)C(O)=O)C(O)=O" xsd:string +[Term] +id: CHEBI:17378 +name: D-glyceraldehyde +namespace: chebi_ontology +alt_id: CHEBI:12982 +alt_id: CHEBI:21025 +alt_id: CHEBI:39973 +alt_id: CHEBI:4186 +def: "The D-enantiomer of glyceraldehyde." [] +subset: 3_STAR +synonym: "(2R)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC] +synonym: "D-(+)-glyceraldehyde" RELATED [ChemIDplus] +synonym: "D-2,3-dihydroxypropanal" RELATED [ChEBI] +synonym: "D-2,3-dihydroxypropionaldehyde" RELATED [ChEBI] +synonym: "D-aldotriose" RELATED [ChEBI] +synonym: "D-Glyceraldehyde" EXACT [KEGG_COMPOUND] +synonym: "D-glyceraldehyde" EXACT [UniProt] +synonym: "D-glycerose" RELATED [ChEBI] +synonym: "GLYCERALDEHYDE" RELATED [PDBeChem] +xref: Beilstein:1720474 {source="Beilstein"} +xref: Beilstein:5726453 {source="Beilstein"} +xref: CAS:367-47-5 {source="KEGG COMPOUND"} +xref: CAS:453-17-8 {source="KEGG COMPOUND"} +xref: CAS:453-17-8 {source="ChemIDplus"} +xref: CAS:453-17-8 {source="NIST Chemistry WebBook"} +xref: ECMDB:ECMDB01051 +xref: KEGG:C00577 +xref: PDBeChem:3GR +xref: Reaxys:1720474 {source="Reaxys"} +xref: YMDB:YMDB00575 +is_a: CHEBI:5445 ! glyceraldehyde +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_enantiomer_of CHEBI:27975 ! L-glyceraldehyde +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNQZXJOMYWMBOU-VKHMYHEASA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)[C@H](O)CO" xsd:string + [Term] id: CHEBI:17381 name: porphobilinogen @@ -31724,6 +32753,30 @@ is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35284 ! ammonium betaine relationship: has_functional_parent CHEBI:17126 ! carnitine +[Term] +id: CHEBI:17388 +name: (S)-1-pyrroline-5-carboxylate +namespace: chebi_ontology +alt_id: CHEBI:12409 +alt_id: CHEBI:18727 +def: "A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid." [] +subset: 3_STAR +synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "(S)-1-pyrroline-5-carboxylate" EXACT [UniProt] +synonym: "S-1-pyrroline-5-carboxylate" RELATED [ChEBI] +xref: HMDB:HMDB0001301 +xref: KEGG:C03912 +is_a: CHEBI:15893 ! 1-pyrroline-5-carboxylate +relationship: is_conjugate_base_of CHEBI:371 ! (S)-1-pyrroline-5-carboxylic acid +relationship: is_enantiomer_of CHEBI:58667 ! (R)-1-pyrroline-5-carboxylate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAKNKKXGALPNW-BYPYZUCNSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "112.10720" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.04040" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)[C@@H]1CCC=N1" xsd:string + [Term] id: CHEBI:17405 name: 4-pyridoxic acid @@ -32063,10 +33116,10 @@ is_a: CHEBI:36314 ! glycerophosphoethanolamine is_a: CHEBI:76170 ! olefinic phospholipid relationship: is_tautomer_of CHEBI:60260 ! 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14NO7PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.05079" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(OC[C@H](COP(OCCN)(=O)O)OC(*)=O)=C*" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([*])=C([H])OC[C@H](COP(O)(=O)OCCN)OC([*])=O" xsd:string [Term] id: CHEBI:17478 @@ -32098,7 +33151,7 @@ is_a: CHEBI:36586 ! carbonyl compound relationship: has_part CHEBI:42485 ! formyl group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHOR" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "29.01800" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "29.018" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([*])=O" xsd:string @@ -32181,6 +33234,57 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "329.20614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.05252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" xsd:string +[Term] +id: CHEBI:17490 +name: O-palmitoyl-L-carnitine +namespace: chebi_ontology +alt_id: CHEBI:13150 +alt_id: CHEBI:21369 +alt_id: CHEBI:6281 +def: "An O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl)." [] +subset: 3_STAR +synonym: "(3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate" RELATED [IUPAC] +synonym: "(3R)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(3R)-3-palmitoyloxy-4-(trimethylammonio)butanoate" RELATED [IUPAC] +synonym: "Hexadecanoyl-L-carnitine" RELATED [HMDB] +synonym: "hexadecanoylcarnitine" RELATED [MetaCyc] +synonym: "Hexadecenoyl carnitine" RELATED [HMDB] +synonym: "L-Carnitine palmitoyl ester" RELATED [HMDB] +synonym: "L-Palmitoylcarnitine" RELATED [KEGG_COMPOUND] +synonym: "L-Palmitoylcarnitine" RELATED [LIPID_MAPS] +synonym: "O-hexadecanoyl-(R)-carnitine" RELATED [UniProt] +synonym: "O-hexadecanoyl-R-carnitine" RELATED [LIPID_MAPS] +synonym: "Palmitoyl-L-carnitine" RELATED [HMDB] +synonym: "Palmitoylcarnitine" RELATED [LIPID_MAPS] +xref: CAS:2364-67-2 {source="KEGG COMPOUND"} +xref: CAS:2364-67-2 {source="ChemIDplus"} +xref: HMDB:HMDB0000222 +xref: KEGG:C02990 +xref: LIPID_MAPS_instance:LMFA07070004 {source="LIPID MAPS"} +xref: MetaCyc:CPD-419 +xref: PMID:11211104 {source="Europe PMC"} +xref: PMID:1328655 {source="Europe PMC"} +xref: PMID:2331016 {source="Europe PMC"} +xref: PMID:24057015 {source="Europe PMC"} +xref: PMID:24321516 {source="Europe PMC"} +xref: PMID:2829871 {source="Europe PMC"} +xref: PMID:9048248 {source="Europe PMC"} +xref: Reaxys:4152034 {source="Reaxys"} +is_a: CHEBI:133445 ! saturated fatty acyl-L-carnitine +is_a: CHEBI:229627 ! long-chain fatty acyl-L-carnitine +is_a: CHEBI:73067 ! O-palmitoylcarnitine +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +relationship: has_role CHEBI:63510 ! EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:77746 ! human metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H45NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOMRRQXKHMYMOC-OAQYLSRUSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "399.60770" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.33486" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C" xsd:string + [Term] id: CHEBI:17495 name: cholesteryl beta-D-glucoside @@ -34062,6 +35166,36 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "404.16126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "404.00220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string +[Term] +id: CHEBI:17665 +name: alpha-D-glucose 6-phosphate +namespace: chebi_ontology +alt_id: CHEBI:10245 +alt_id: CHEBI:12321 +alt_id: CHEBI:22389 +alt_id: CHEBI:42748 +def: "A D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component." [] +subset: 3_STAR +synonym: "6-O-phosphono-alpha-D-glucopyranose" RELATED [IUPAC] +synonym: "alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha-D-Glucose 6-phosphate" EXACT [KEGG_COMPOUND] +synonym: "ALPHA-D-GLUCOSE-6-PHOSPHATE" RELATED [PDBeChem] +xref: Beilstein:1914852 {source="Beilstein"} +xref: DrugBank:DB02007 +xref: KEGG:C00668 +xref: PDBeChem:G6P +is_a: CHEBI:4170 ! D-glucopyranose 6-phosphate +relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:58225 ! alpha-D-glucose 6-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBSCHQHZLSJFNQ-DVKNGEFBSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "260.13578" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02972" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:17668 name: ribonucleoside diphosphate @@ -34094,6 +35228,40 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "421.622" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "421.31921" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C=CC=CC=CCCCCCCCCCCC" xsd:string +[Term] +id: CHEBI:17672 +name: carbamoyl phosphate +namespace: chebi_ontology +alt_id: CHEBI:13942 +alt_id: CHEBI:23005 +alt_id: CHEBI:3389 +alt_id: CHEBI:41567 +subset: 3_STAR +synonym: "aminocarbonyl dihydrogen phosphate" RELATED [ChEBI] +synonym: "carbamic phosphoric monoanhydride" RELATED [CBN] +synonym: "carbamoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "Carbamoyl phosphate" EXACT [KEGG_COMPOUND] +synonym: "Carbamyl phosphate" RELATED [ChemIDplus] +synonym: "monocarbamoyl phosphate" RELATED [CBN] +synonym: "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER" RELATED [PDBeChem] +xref: CAS:590-55-6 {source="KEGG COMPOUND"} +xref: CAS:590-55-6 {source="ChemIDplus"} +xref: KEGG:C00169 +xref: KNApSAcK:C00007513 +xref: PDBeChem:CP +is_a: CHEBI:16826 ! acyl monophosphate +is_a: CHEBI:64708 ! one-carbon compound +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:58228 ! carbamoyl phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4NO5P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFQKYPRQEYGKAF-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "141.01996" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.98271" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)OP(O)(O)=O" xsd:string + [Term] id: CHEBI:17677 name: CTP @@ -34650,6 +35818,46 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "295.467" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "295.25113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]([C@@H](N)CO)/C=C/CC\\C=C\\C=C\\CCCCCCC" xsd:string +[Term] +id: CHEBI:17712 +name: 9H-xanthine +namespace: chebi_ontology +alt_id: CHEBI:10059 +alt_id: CHEBI:27317 +alt_id: CHEBI:46377 +def: "An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated." [] +subset: 3_STAR +synonym: "2,6-dihydroxypurine" RELATED [NIST_Chemistry_WebBook] +synonym: "2,6-dioxo-1,2,3,6-tetrahydropurine" RELATED [ChemIDplus] +synonym: "3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "9H-purine-2,6-(1H,3H)-dione" RELATED [ChemIDplus] +synonym: "purine-2(3H),6(1H)-dione" RELATED [ChemIDplus] +synonym: "Xan" RELATED [CBN] +synonym: "XANTHINE" RELATED [PDBeChem] +synonym: "Xanthine" RELATED [KEGG_COMPOUND] +synonym: "xanthine" RELATED [UniProt] +xref: Beilstein:609330 {source="Beilstein"} +xref: BPDB:2153 +xref: CAS:69-89-6 {source="ChemIDplus"} +xref: CAS:69-89-6 {source="NIST Chemistry WebBook"} +xref: CAS:69-89-6 {source="KEGG COMPOUND"} +xref: Gmelin:913730 {source="Gmelin"} +xref: HMDB:HMDB0000292 +xref: KEGG:C00385 +xref: PDBeChem:XAN +xref: PMID:22770225 {source="Europe PMC"} +xref: Reaxys:609330 {source="Reaxys"} +is_a: CHEBI:15318 ! xanthine +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: is_tautomer_of CHEBI:48517 ! 7H-xanthine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LRFVTYWOQMYALW-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "152.11102" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.03343" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]c2[nH]cnc2c(=O)[nH]1" xsd:string + [Term] id: CHEBI:17716 name: lactose @@ -35206,6 +36414,52 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "100.09590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.03985" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]([*])[C@H](C[*])NC([*])=O" xsd:string +[Term] +id: CHEBI:17775 +name: 7,9-dihydro-1H-purine-2,6,8(3H)-trione +namespace: chebi_ontology +alt_id: CHEBI:46455 +alt_id: CHEBI:9885 +def: "An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8." [] +subset: 3_STAR +synonym: "2,6,8-trioxopurine" RELATED [NIST_Chemistry_WebBook] +synonym: "2,6,8-trioxypurine" RELATED [NIST_Chemistry_WebBook] +synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC] +synonym: "purine-2,6,8(1H,3H,9H)-trione" RELATED [NIST_Chemistry_WebBook] +synonym: "Urate" RELATED [KEGG_COMPOUND] +synonym: "urate" RELATED [UniProt] +synonym: "URIC ACID" RELATED [PDBeChem] +synonym: "Uric acid" RELATED [KEGG_COMPOUND] +xref: Beilstein:156158 {source="Beilstein"} +xref: CAS:69-93-2 {source="NIST Chemistry WebBook"} +xref: CAS:69-93-2 {source="KEGG COMPOUND"} +xref: DrugBank:DB01696 +xref: Gmelin:241332 {source="Gmelin"} +xref: HMDB:HMDB0000289 +xref: KEGG:C00366 +xref: KNApSAcK:C00007301 +xref: MetaCyc:URATE +xref: PDBeChem:URC +xref: PMID:22770225 {source="Europe PMC"} +xref: Reaxys:156158 {source="Reaxys"} +xref: Wikipedia:Uric_acid +is_a: CHEBI:27226 ! uric acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one +relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.11042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.02834" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1" xsd:string + [Term] id: CHEBI:17781 name: lumichrome @@ -35385,6 +36639,42 @@ property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "RX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "**" xsd:string +[Term] +id: CHEBI:17794 +name: 3-phospho-D-glyceric acid +namespace: chebi_ontology +alt_id: CHEBI:11879 +alt_id: CHEBI:11880 +alt_id: CHEBI:12987 +alt_id: CHEBI:1657 +alt_id: CHEBI:21029 +def: "The D-enantiomer of 3-phosphoglyceric acid" [] +subset: 3_STAR +synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "3-Phospho-(R)-glycerate" RELATED [KEGG_COMPOUND] +synonym: "3-Phospho-D-glycerate" RELATED [KEGG_COMPOUND] +synonym: "3-phospho-D-glycerate" RELATED [ChEBI] +synonym: "3-Phosphoglycerate" RELATED [KEGG_COMPOUND] +synonym: "D-Glycerate 3-phosphate" RELATED [KEGG_COMPOUND] +synonym: "D-glycerate 3-phosphate" RELATED [ChEBI] +xref: KEGG:C00197 +xref: KNApSAcK:C00019551 +xref: MetaCyc:G3P +xref: PDBeChem:3PG +xref: Wikipedia:3-Phosphoglyceric_acid +is_a: CHEBI:17050 ! 3-phosphoglyceric acid +relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:58272 ! 3-phosphonato-D-glycerate(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSJPPGNTCRNQQC-UWTATZPHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "186.05720" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.99294" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H](COP(O)(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:178058 name: alpha-ketoglutarate-13C4 @@ -35733,6 +37023,48 @@ xref: KEGG:C00505 is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic +[Term] +id: CHEBI:17835 +name: 2-phospho-D-glyceric acid +namespace: chebi_ontology +alt_id: CHEBI:11651 +alt_id: CHEBI:1267 +alt_id: CHEBI:12986 +alt_id: CHEBI:21028 +alt_id: CHEBI:39868 +def: "A 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration." [] +subset: 3_STAR +synonym: "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "2-Phospho-D-glycerate" RELATED [KEGG_COMPOUND] +synonym: "2-phospho-D-glycerate" RELATED [ChEBI] +synonym: "2-PHOSPHOGLYCERIC ACID" RELATED [PDBeChem] +synonym: "D-Glycerate 2-phosphate" RELATED [KEGG_COMPOUND] +synonym: "D-glycerate 2-phosphate" RELATED [ChEBI] +xref: DrugBank:DB03465 +xref: HMDB:HMDB0003391 +xref: KEGG:C00631 +xref: KNApSAcK:C00000123 +xref: MetaCyc:2-PG +xref: PDBeChem:2PG +xref: PMID:15299448 {source="Europe PMC"} +xref: PMID:22750626 {source="Europe PMC"} +xref: PMID:24430205 {source="Europe PMC"} +xref: Reaxys:1726823 {source="Reaxys"} +is_a: CHEBI:24344 ! 2-phosphoglyceric acid +relationship: has_functional_parent CHEBI:32398 ! D-glyceric acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:58289 ! 2-phosphonato-D-glycerate(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GXIURPTVHJPJLF-UWTATZPHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "186.05720" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.99294" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](OP(O)(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:1784 name: biphenyl-4-amine @@ -36086,6 +37418,9 @@ xref: Beilstein:3589159 {source="Beilstein"} xref: CAS:456-23-5 {source="ChemIDplus"} xref: Gmelin:326508 {source="Gmelin"} xref: KEGG:C00156 +xref: MetaCyc:4-hydroxybenzoate +xref: PMID:35585492 {source="Europe PMC"} +xref: PMID:36161690 {source="Europe PMC"} xref: Reaxys:3589159 {source="Reaxys"} xref: UM-BBD_compID:c0104 {source="UM-BBD"} is_a: CHEBI:25388 ! monohydroxybenzoate @@ -36990,6 +38325,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.00615" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#N" xsd:string +[Term] +id: CHEBI:18000 +name: aralkylamine +namespace: chebi_ontology +alt_id: CHEBI:13816 +alt_id: CHEBI:13860 +alt_id: CHEBI:22615 +alt_id: CHEBI:2802 +alt_id: CHEBI:2861 +def: "An alkylamine in which the alkyl group is substituted by an aromatic group." [] +subset: 3_STAR +synonym: "Aralkylamine" EXACT [KEGG_COMPOUND] +synonym: "aralkylamines" RELATED [ChEBI] +synonym: "Arylalkylamine" RELATED [KEGG_COMPOUND] +xref: KEGG:C01890 +xref: MetaCyc:Arylalkylamines +xref: Wikipedia:Arylalkylamine +is_a: CHEBI:22331 ! alkylamines +is_a: CHEBI:64365 ! aralkylamino compound +relationship: is_conjugate_base_of CHEBI:88332 ! aralkylammonium +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4NR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "30.049" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.03437" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC[*]" xsd:string + [Term] id: CHEBI:18009 name: NADP(+) @@ -40479,6 +41840,56 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "195.14730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05103" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" xsd:string +[Term] +id: CHEBI:18397 +name: 2-phenylethylamine +namespace: chebi_ontology +alt_id: CHEBI:14782 +alt_id: CHEBI:25965 +alt_id: CHEBI:8063 +def: "A phenylethylamine having the phenyl substituent at the 2-position." [] +subset: 3_STAR +synonym: "2-phenylethanamine" EXACT IUPAC_NAME [IUPAC] +synonym: "2-Phenylethylamine" EXACT [KEGG_COMPOUND] +synonym: "benzeneethanamine" RELATED [NIST_Chemistry_WebBook] +synonym: "beta-aminoethylbenzene" RELATED [NIST_Chemistry_WebBook] +synonym: "beta-phenethylamine" RELATED [NIST_Chemistry_WebBook] +synonym: "beta-Phenylethylamine" RELATED [KEGG_COMPOUND] +synonym: "Phenethylamine" RELATED [KEGG_COMPOUND] +synonym: "Phenylethylamine" RELATED [KEGG_COMPOUND] +xref: Beilstein:507488 {source="Beilstein"} +xref: CAS:64-04-0 {source="ChemIDplus"} +xref: CAS:64-04-0 {source="NIST Chemistry WebBook"} +xref: CAS:64-04-0 {source="KEGG COMPOUND"} +xref: DrugBank:DB04325 +xref: ECMDB:ECMDB02654 +xref: Gmelin:50120 {source="Gmelin"} +xref: HMDB:HMDB0012275 +xref: KEGG:C05332 +xref: KNApSAcK:C00001426 +xref: PDBeChem:PEA +xref: PMID:20390105 {source="Europe PMC"} +xref: PMID:21191624 {source="Europe PMC"} +xref: PMID:23225177 {source="Europe PMC"} +xref: PMID:23564683 {source="Europe PMC"} +xref: PMID:7906896 {source="Europe PMC"} +xref: Reaxys:507488 {source="Reaxys"} +xref: Wikipedia:2-phenylethylamine +is_a: CHEBI:18000 ! aralkylamine +is_a: CHEBI:22315 ! alkaloid +is_a: CHEBI:50048 ! phenylethylamine +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:225237 ! 2-phenylethanaminium +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BHHGXPLMPWCGHP-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "121.17960" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.08915" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1ccccc1" xsd:string + [Term] id: CHEBI:18401 name: phenylacetate @@ -40778,6 +42189,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "1579.58180" xsd:strin property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1578.65834" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O" xsd:string +[Term] +id: CHEBI:18409 +name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid +namespace: chebi_ontology +alt_id: CHEBI:11033 +alt_id: CHEBI:18731 +alt_id: CHEBI:374 +subset: 3_STAR +synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(S)-2-Acetolactate" RELATED [KEGG_COMPOUND] +synonym: "(S)-2-acetolactate" RELATED [ChEBI] +synonym: "(S)-2-Hydroxy-2-methyl-3-oxobutanoate" RELATED [KEGG_COMPOUND] +synonym: "(S)-2-hydroxy-2-methyl-3-oxobutanoate" RELATED [ChEBI] +xref: KEGG:C06010 +is_a: CHEBI:16444 ! 2-acetyllactic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:58476 ! (2S)-2-hydroxy-2-methyl-3-oxobutanoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NMDWGEGFJUBKLB-YFKPBYRVSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "132.11462" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.04226" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)[C@](C)(O)C(O)=O" xsd:string + [Term] id: CHEBI:18420 name: magnesium(2+) @@ -41810,6 +43247,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "839.087" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "838.55713" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O" xsd:string +[Term] +id: CHEBI:19098 +name: 1-pyrrolinecarboxylic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "1-pyrrolinecarboxylic acids" RELATED [ChEBI] +is_a: CHEBI:23763 ! pyrroline +is_a: CHEBI:25384 ! monocarboxylic acid + [Term] id: CHEBI:191197 name: branched-chain keto acid @@ -42222,6 +43668,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "220.03000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.96212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)COc1ccc(Cl)cc1Cl" xsd:string +[Term] +id: CHEBI:193594 +name: 1-(Z)-alk-1-enyl-2-lyso-sn-glycerolipid +namespace: chebi_ontology +def: "A plasmalogen that has no fatty acyl chain at sn-2 and where the glycerolipid is not defined, R3 can be H or a phospholipid." [] +subset: 2_STAR +synonym: "a 1-(1Z-alkenyl)-sn-glycerolipid" RELATED [UniProt] +synonym: "lysoplasmalogen" RELATED [SUBMITTER] +xref: PMID:10085103 {source="SUBMITTER"} +is_a: CHEBI:35741 ! glycerolipid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O3R2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "116.115" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.04734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C[C@@H](CO/C=C\\*)O)*" xsd:string + [Term] id: CHEBI:19363 name: 2,5-bis(aziridin-1-yl)-1,4-benzoquinone @@ -44078,6 +45540,34 @@ synonym: "sulfoxide" EXACT [ChEBI] synonym: "sulfoxides" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound +[Term] +id: CHEBI:22064 +name: S-palmitoyl amino acid +namespace: chebi_ontology +subset: 1_STAR +is_a: CHEBI:25838 ! palmitoyl amino acid + +[Term] +id: CHEBI:22065 +name: S-palmitoyl-L-cysteine +namespace: chebi_ontology +alt_id: CHEBI:44727 +def: "A palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage." [] +subset: 3_STAR +synonym: "S-hexadecanoyl-L-cysteine" EXACT IUPAC_NAME [IUPAC] +xref: DrugBank:DB08342 +xref: PDBeChem:P1L +is_a: CHEBI:134526 ! S-(long-chain fatty acyl)-L-cysteine +is_a: CHEBI:22064 ! S-palmitoyl amino acid +is_a: CHEBI:25840 ! palmitoyl-L-cysteine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H37NO3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FRAMWPHPFIXRCP-KRWDZBQOSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "359.56700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "359.24942" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O" xsd:string + [Term] id: CHEBI:2208 name: purine-6-thiol @@ -44870,6 +46360,32 @@ subset: 3_STAR synonym: "aminoimidazoles" RELATED [ChEBI] is_a: CHEBI:24780 ! imidazoles +[Term] +id: CHEBI:225237 +name: 2-phenylethanaminium +namespace: chebi_ontology +alt_id: CHEBI:45001 +def: "The cation obtained by protonation of the amino group of 2-phenylethylamine." [] +subset: 3_STAR +synonym: "2-phenylethanaminium" EXACT IUPAC_NAME [IUPAC] +synonym: "2-phenylethylamine" RELATED [UniProt] +synonym: "2-phenylethylammonium" RELATED [ChEBI] +synonym: "Phenethyl-ammonium" RELATED [ChEMBL] +xref: Beilstein:3539103 {source="Beilstein"} +xref: PDBeChem:PEA +xref: PMID:10476872 {source="ChEMBL"} +is_a: CHEBI:35274 ! ammonium ion derivative +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:18397 ! 2-phenylethylamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BHHGXPLMPWCGHP-UHFFFAOYSA-O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "122.18760" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.09643" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCc1ccccc1" xsd:string + [Term] id: CHEBI:22526 name: 4-aminofolic acid @@ -45547,6 +47063,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "179.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O*)CO" xsd:string +[Term] +id: CHEBI:228218 +name: urobilinogen(2-) +namespace: chebi_ontology +def: "Major species at pH 7.3." [] +subset: 2_STAR +synonym: "urobilinogen" RELATED [UniProt] +xref: MetaCyc:CPD-17978 {source="SUBMITTER"} +xref: PMID:38172624 {source="SUBMITTER"} +is_a: CHEBI:28965 ! dicarboxylic acid dianion +is_a: CHEBI:59252 ! linear tetrapyrrole anion +relationship: is_conjugate_base_of CHEBI:29026 ! urobilinogen +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H42N4O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OBHRVMZSZIDDEK-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "590.722" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "590.31153" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C" xsd:string + [Term] id: CHEBI:22823 name: beta-alanine derivative @@ -45555,6 +47091,22 @@ subset: 1_STAR is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:16958 ! beta-alanine +[Term] +id: CHEBI:228364 +name: NMR chemical shift reference compound +namespace: chebi_ontology +def: "Any compound that produces a peak used to reference an NMR spectrum during data pre-processing." [] +subset: 3_STAR +synonym: "NMR chemical shift reference compounds" RELATED [ChEBI] +synonym: "NMR chemical shift standard" RELATED [ChEBI] +synonym: "NMR chemical shift standards" RELATED [ChEBI] +synonym: "NMR internal standard" RELATED [ChEBI] +synonym: "NMR internal standards" RELATED [ChEBI] +synonym: "NMR reference standard" RELATED [ChEBI] +synonym: "NMR reference standards" RELATED [ChEBI] +is_a: CHEBI:33232 ! application +is_a: CHEBI:51086 ! chemical role + [Term] id: CHEBI:22860 name: amino-acid betaine @@ -45848,6 +47400,20 @@ def: "A diol that is a butanediol or a derivative of a butanediol." [] subset: 3_STAR is_a: CHEBI:23824 ! diol +[Term] +id: CHEBI:229467 +name: D-hexose 6-phosphate(2-) +namespace: chebi_ontology +def: "A D-hexose phosphate(2-) that is the conjugate base of D-hexose 6-phosphate resulting from the deprotonation of the phosphate OH groups; Major microspecies at pH 7.3." [] +subset: 3_STAR +synonym: "a D-hexose 6-phosphate" RELATED [UniProt] +is_a: CHEBI:140159 ! D-hexose phosphate(2-) +relationship: is_conjugate_base_of CHEBI:4195 ! D-hexose 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.11990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.01517" xsd:string + [Term] id: CHEBI:22951 name: butanone @@ -45857,6 +47423,24 @@ subset: 3_STAR synonym: "butanones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone +[Term] +id: CHEBI:229543 +name: sulbactam(1-) +namespace: chebi_ontology +def: "A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3." [] +subset: 3_STAR +synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide" EXACT IUPAC_NAME [IUPAC] +synonym: "sulbactam anion" RELATED [ChEBI] +is_a: CHEBI:35757 ! monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:9321 ! sulbactam +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10NO5S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FKENQMMABCRJMK-RITPCOANSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "232.230" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.02852" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O" xsd:string + [Term] id: CHEBI:22958 name: butenedioic acid @@ -45891,6 +47475,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.089" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" xsd:string +[Term] +id: CHEBI:229627 +name: long-chain fatty acyl-L-carnitine +namespace: chebi_ontology +subset: 2_STAR +synonym: "a long-chain fatty acyl-L-carnitine" RELATED [UniProt] +synonym: "long-chain fatty acyl-(R)-carnitine" RELATED [SUBMITTER] +is_a: CHEBI:176910 ! fatty acyl-L-carnitine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14NO4R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "188.201" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "188.09228" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C" xsd:string + +[Term] +id: CHEBI:229684 +name: fatty amide anion +namespace: chebi_ontology +def: "The conjugate base of a fatty amide, arising from deprotonation of the carboxylic acid group of the corresponding fatty amide." [] +subset: 3_STAR +synonym: "fatty amide anions" RELATED [ChEBI] +is_a: CHEBI:29067 ! carboxylic acid anion +relationship: is_conjugate_base_of CHEBI:29348 ! fatty amide + [Term] id: CHEBI:22977 name: cadmium atom @@ -46151,6 +47759,58 @@ synonym: "carotenols" RELATED [ChEBI] synonym: "hydroxycarotenoids" RELATED [ChEBI] is_a: CHEBI:27325 ! xanthophyll +[Term] +id: CHEBI:230471 +name: EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitor +namespace: chebi_ontology +def: "A EC 2.4.1.* (hexosyltransferase) inhibitor that inhibits the action of 1,3-beta-glucan synthase (EC 2.4.1.34)." [] +subset: 3_STAR +synonym: "(1,3)-beta-glucan (callose) synthase inhibitor" RELATED [ChEBI] +synonym: "(1,3)-beta-glucan (callose) synthase inhibitors" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan synthase inhibitor" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan synthase inhibitors" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan synthetase inhibitor" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan synthetase inhibitors" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan--UDP glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan--UDP glucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan-UDP glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "1,3-beta-D-glucan-UDP glucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "1,3-beta-glucan synthase inhibitor" RELATED [ChEBI] +synonym: "1,3-beta-glucan synthase inhibitors" RELATED [ChEBI] +synonym: "1,3-beta-glucan-uridine diphosphoglucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "1,3-beta-glucan-uridine diphosphoglucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "beta-1,3-glucan synthase inhibitor" RELATED [ChEBI] +synonym: "beta-1,3-glucan synthase inhibitors" RELATED [ChEBI] +synonym: "beta-1,3-glucan synthetase inhibitor" RELATED [ChEBI] +synonym: "beta-1,3-glucan synthetase inhibitors" RELATED [ChEBI] +synonym: "callose synthase inhibitor" RELATED [ChEBI] +synonym: "callose synthase inhibitors" RELATED [ChEBI] +synonym: "callose synthetase inhibitor" RELATED [ChEBI] +synonym: "callose synthetase inhibitors" RELATED [ChEBI] +synonym: "EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitors" RELATED [ChEBI] +synonym: "EC 2.4.1.34 inhibitor" RELATED [ChEBI] +synonym: "EC 2.4.1.34 inhibitors" RELATED [ChEBI] +synonym: "GS-II inhibitor" RELATED [ChEBI] +synonym: "GS-II inhibitors" RELATED [ChEBI] +synonym: "paramylon synthetase inhibitor" RELATED [ChEBI] +synonym: "paramylon synthetase inhibitors" RELATED [ChEBI] +synonym: "UDP-glucose--1,3-beta-D-glucan glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "UDP-glucose--1,3-beta-D-glucan glucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "UDP-glucose-1,3-beta-D-glucan glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "UDP-glucose-1,3-beta-D-glucan glucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "UDP-glucose-1,3-beta-glucan glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "UDP-glucose-1,3-beta-glucan glucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "UDP-glucose-beta-glucan glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "UDP-glucose-beta-glucan glucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "UDP-glucose:(1,3)beta-glucan synthase inhibitor" RELATED [ChEBI] +synonym: "UDP-glucose:(1,3)beta-glucan synthase inhibitors" RELATED [ChEBI] +synonym: "UDP-glucose:1,3-beta-D-glucan 3-beta-D-glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "UDP-glucose:1,3-beta-D-glucan 3-beta-D-glucosyltransferase inhibitors" RELATED [ChEBI] +synonym: "uridine diphosphoglucose-1,3-beta-glucan glucosyltransferase inhibitor" RELATED [ChEBI] +synonym: "uridine diphosphoglucose-1,3-beta-glucan glucosyltransferase inhibitors" RELATED [ChEBI] +xref: Wikipedia:1\,3-Beta-glucan_synthase +is_a: CHEBI:76789 ! EC 2.4.1.* (hexosyltransferase) inhibitor + [Term] id: CHEBI:23066 name: cephalosporin @@ -46949,6 +48609,7 @@ namespace: chebi_ontology subset: 3_STAR synonym: "cyclohexenecarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid +relationship: is_conjugate_acid_of CHEBI:36126 ! cyclohexenecarboxylate [Term] id: CHEBI:23492 @@ -47392,14 +49053,9 @@ subset: 3_STAR synonym: "dihydropyrrole" RELATED [ChemIDplus] synonym: "pyrroline" EXACT [ChemIDplus] synonym: "pyrrolines" RELATED [ChEBI] -xref: CAS:28350-87-0 {source="ChemIDplus"} xref: Wikipedia:Pyrroline is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound -property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7N" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "69.105" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.05785" xsd:string [Term] id: CHEBI:23765 @@ -48156,10 +49812,10 @@ namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33778 ! galactonates relationship: is_conjugate_base_of CHEBI:24149 ! galactonic acid -property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O7" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "195.148" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05048" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "195.14730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05103" xsd:string [Term] id: CHEBI:24149 @@ -48222,10 +49878,10 @@ subset: 3_STAR synonym: "gluconate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33804 ! gluconates relationship: is_conjugate_base_of CHEBI:24266 ! gluconic acid -property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O7" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "195.148" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05048" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "195.14730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.05103" xsd:string [Term] id: CHEBI:24266 @@ -48422,6 +50078,27 @@ is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:16856 ! glutathione +[Term] +id: CHEBI:24344 +name: 2-phosphoglyceric acid +namespace: chebi_ontology +def: "A monophosphoglyceric acid having the phospho group at the 2-position." [] +subset: 3_STAR +synonym: "3-hydroxy-2-(phosphonooxy)propanoic acid" RELATED [ChEBI] +xref: DrugBank:DB01709 +xref: Wikipedia:2-Phosphoglyceric_acid +is_a: CHEBI:25405 ! monophosphoglyceric acid +is_a: CHEBI:63455 ! tetronic acid derivative +relationship: has_functional_parent CHEBI:33508 ! glyceric acid +relationship: is_conjugate_acid_of CHEBI:88350 ! 2-phosphoglycerate(3-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GXIURPTVHJPJLF-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "186.057" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.99294" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(CO)OP(=O)(O)O)(O)=O" xsd:string + [Term] id: CHEBI:24346 name: phosphoglyceric acid @@ -50290,6 +51967,15 @@ synonym: "ketohexose bisphosphate" EXACT [ChEBI] synonym: "ketohexose bisphosphates" RELATED [ChEBI] is_a: CHEBI:24972 ! ketohexose phosphate +[Term] +id: CHEBI:24971 +name: ketohexose monophosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "ketohexose monophosphate" EXACT [ChEBI] +synonym: "ketohexose monophosphates" RELATED [ChEBI] +is_a: CHEBI:24972 ! ketohexose phosphate + [Term] id: CHEBI:24972 name: ketohexose phosphate @@ -51469,6 +53155,16 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.138" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.05751" xsd:string +[Term] +id: CHEBI:25405 +name: monophosphoglyceric acid +namespace: chebi_ontology +def: "A glyceric acid phosphate in which only one of the hydroxy groups has been phosphorylated." [] +subset: 3_STAR +synonym: "monophosphoglyceric acid" EXACT [ChEBI] +synonym: "monophosphoglyceric acids" RELATED [ChEBI] +is_a: CHEBI:24346 ! phosphoglyceric acid + [Term] id: CHEBI:25408 name: monoterpene ketone @@ -53031,6 +54727,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "255.417" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.23241" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCCCC)CCCCC(O*)=O" xsd:string +[Term] +id: CHEBI:25838 +name: palmitoyl amino acid +namespace: chebi_ontology +subset: 1_STAR +is_a: CHEBI:83821 ! amino acid derivative + +[Term] +id: CHEBI:25840 +name: palmitoyl-L-cysteine +namespace: chebi_ontology +subset: 1_STAR +is_a: CHEBI:25838 ! palmitoyl amino acid +is_a: CHEBI:83824 ! L-cysteine derivative + [Term] id: CHEBI:25848 name: pantothenic acids @@ -53430,6 +55141,7 @@ xref: PMID:22401268 {source="Europe PMC"} xref: Reaxys:1921286 {source="Reaxys"} xref: Wikipedia:Phosphoric_Acid is_a: CHEBI:59698 ! phosphoric acids +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:77746 ! human metabolite @@ -54687,6 +56399,19 @@ synonym: "pyrrolidine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38260 ! pyrrolidines +[Term] +id: CHEBI:26457 +name: 1-pyrrolinecarboxylate +namespace: chebi_ontology +def: "A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of any 1-pyrrolinecarboxylic acid." [] +subset: 3_STAR +synonym: "1-pyrrolinecarboxylates" RELATED [ChEBI] +is_a: CHEBI:35757 ! monocarboxylic acid anion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "112.107" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.03985" xsd:string + [Term] id: CHEBI:26463 name: pyruvate family amino acid @@ -55395,7 +57120,11 @@ name: sodium hydrogensulfite namespace: chebi_ontology def: "An inorganic sodium salt having hydrogensulfite as the counterion." [] subset: 3_STAR +synonym: "E 222" RELATED [ChEBI] +synonym: "E222" RELATED [ChEBI] +synonym: "hydrogen sulfite sodium" RELATED [ChEBI] synonym: "NaHSO3" RELATED [IUPAC] +synonym: "NaHSO3" RELATED [ChEBI] synonym: "Natriumbisulfit" RELATED [ChEBI] synonym: "Natriumhydrogensulfit" RELATED [ChEBI] synonym: "primaeres Natriumsulfit" RELATED [ChEBI] @@ -55404,18 +57133,31 @@ synonym: "sodium bisulfite" RELATED [ChemIDplus] synonym: "sodium bisulphite" RELATED [ChemIDplus] synonym: "sodium hydrogen sulfite" RELATED [ChemIDplus] synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC] +synonym: "sulfurous acid monosodium salt" RELATED [ChEBI] +synonym: "sulfurous acid sodium salt" RELATED [ChEBI] +synonym: "sulfurous acid, monosodium salt" RELATED [ChEBI] +synonym: "sulfurous acid, sodium salt (1:1)" RELATED [ChEBI] xref: AGR:IND605265115 {source="Europe PMC"} -xref: CAS:7631-90-5 {source="ChemIDplus"} +xref: CAS:7631-90-5 {source="NIST Chemistry WebBook"} +xref: DrugBank:DB14015 +xref: FooDB:FDB015420 xref: Gmelin:22395 {source="Gmelin"} +xref: KEGG:D02059 xref: PMID:27905861 {source="Europe PMC"} xref: PMID:30429859 {source="Europe PMC"} xref: PMID:32714086 {source="Europe PMC"} xref: PMID:32785935 {source="Europe PMC"} +xref: PMID:35114314 {source="Europe PMC"} +xref: PMID:36440381 {source="Europe PMC"} +xref: Wikipedia:Sodium_bisulfite is_a: CHEBI:38702 ! inorganic sodium salt is_a: CHEBI:48857 ! sulfite salt relationship: has_part CHEBI:17137 ! hydrogensulfite relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50904 ! allergen +relationship: has_role CHEBI:63247 ! reducing agent +relationship: has_role CHEBI:77962 ! food antioxidant +relationship: has_role CHEBI:78006 ! food colour retention agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNaO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" xsd:string @@ -56327,7 +58069,16 @@ is_a: CHEBI:38106 ! organosulfur heterocyclic compound id: CHEBI:26977 name: thiosulfate namespace: chebi_ontology -subset: 1_STAR +def: "An ester of thiosulfuric acid." [] +subset: 3_STAR +synonym: "ester of thiosulfuric acid" RELATED [ChEBI] +synonym: "esters of thiosulfuric acid" RELATED [ChEBI] +synonym: "thiosulfate ester" RELATED [ChEBI] +synonym: "thiosulfate esters" RELATED [ChEBI] +synonym: "thiosulfates" RELATED [ChEBI] +synonym: "thiosulphate" RELATED [ChEBI] +synonym: "thiosulphates" RELATED [ChEBI] +is_a: CHEBI:35701 ! ester is_a: CHEBI:37827 ! thiosulfuric acid derivative [Term] @@ -59092,7 +60843,7 @@ alt_id: CHEBI:10383 alt_id: CHEBI:22774 alt_id: CHEBI:42776 alt_id: CHEBI:42889 -def: "A D-galactopyranose having beta-configuration at the anomeric centre." [] +def: "A D-galactopyranose having beta configuration at the anomeric centre." [] subset: 3_STAR synonym: "beta-D-Gal" RELATED [ChEBI] synonym: "beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC] @@ -61149,6 +62900,40 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "302.40794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.18819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(=O)CC[C@@]21[H]" xsd:string +[Term] +id: CHEBI:27975 +name: L-glyceraldehyde +namespace: chebi_ontology +alt_id: CHEBI:21316 +alt_id: CHEBI:6233 +def: "The L-enantiomer of glyceraldehyde." [] +subset: 3_STAR +synonym: "(2S)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC] +synonym: "(S)-2,3-dihydroxypropanal" RELATED [NIST_Chemistry_WebBook] +synonym: "L-(-)-glyceraldehyde" RELATED [ChemIDplus] +synonym: "L-2,3-Dihydroxypropanal" RELATED [KEGG_COMPOUND] +synonym: "L-2,3-Dihydroxypropionaldehyde" RELATED [KEGG_COMPOUND] +synonym: "L-Aldotriose" RELATED [KEGG_COMPOUND] +synonym: "L-Glyceraldehyde" EXACT [KEGG_COMPOUND] +synonym: "L-glyceraldehyde" EXACT [UniProt] +synonym: "L-Glycerose" RELATED [KEGG_COMPOUND] +xref: Beilstein:1720475 {source="Beilstein"} +xref: CAS:497-09-6 {source="ChemIDplus"} +xref: CAS:497-09-6 {source="NIST Chemistry WebBook"} +xref: CAS:497-09-6 {source="KEGG COMPOUND"} +xref: ECMDB:ECMDB20580 +xref: KEGG:C02426 +xref: Reaxys:1720475 {source="Reaxys"} +is_a: CHEBI:5445 ! glyceraldehyde +relationship: is_enantiomer_of CHEBI:17378 ! D-glyceraldehyde +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNQZXJOMYWMBOU-GSVOUGTGSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)[C@@H](O)CO" xsd:string + [Term] id: CHEBI:27977 name: erythronolide B @@ -62214,6 +63999,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "321.96976" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "319.89654" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl" xsd:string +[Term] +id: CHEBI:28120 +name: L-fructose +namespace: chebi_ontology +alt_id: CHEBI:21290 +alt_id: CHEBI:6216 +subset: 3_STAR +synonym: "L-arabino-Hexulose" RELATED [KEGG_COMPOUND] +synonym: "L-arabino-hexulose" EXACT IUPAC_NAME [IUPAC] +synonym: "L-Fru" RELATED [JCBN] +synonym: "L-Fructose" EXACT [KEGG_COMPOUND] +synonym: "L-fructose" EXACT IUPAC_NAME [IUPAC] +xref: CAS:7776-48-9 {source="KEGG COMPOUND"} +xref: KEGG:C01719 +is_a: CHEBI:28757 ! fructose +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string + [Term] id: CHEBI:28123 name: diethanolamine @@ -63305,11 +65110,8 @@ relationship: has_role CHEBI:64049 ! food acidity regulator relationship: is_conjugate_acid_of CHEBI:24996 ! lactate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C3H6O3/c2*1-2(4)3(5)6/h2*2,4H,1H3,(H,5,6)/t2*2-/m10/s1" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KVZLHPXEUGJPAH-QNDGGIRCSA-N" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "180.156" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([C@@H](O)C)O.C(=O)([C@H](O)C)O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string [Term] id: CHEBI:28364 @@ -64426,6 +66228,7 @@ synonym: "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus] synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" RELATED [NIST_Chemistry_WebBook] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Farnesol" EXACT [KEGG_COMPOUND] +synonym: "farnesol" EXACT [UniProt] synonym: "farnesyl alcohol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1763926 {source="Beilstein"} xref: CAS:4602-84-0 {source="NIST Chemistry WebBook"} @@ -64654,6 +66457,37 @@ xref: PMID:6083437 {source="Europe PMC"} xref: PMID:9188087 {source="Europe PMC"} is_a: CHEBI:30049 ! teichoic acid +[Term] +id: CHEBI:28645 +name: beta-D-fructofuranose +namespace: chebi_ontology +alt_id: CHEBI:10373 +alt_id: CHEBI:22766 +alt_id: CHEBI:42560 +subset: 3_STAR +synonym: "beta-D-arabino-Hexulose" RELATED [KEGG_COMPOUND] +synonym: "beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC] +synonym: "beta-D-Fructose" RELATED [KEGG_COMPOUND] +synonym: "beta-D-fructose" RELATED [UniProt] +synonym: "beta-Fruit sugar" RELATED [KEGG_COMPOUND] +synonym: "beta-Levulose" RELATED [KEGG_COMPOUND] +synonym: "FRUCTOSE" RELATED [PDBeChem] +xref: Beilstein:1680732 {source="Beilstein"} +xref: CAS:53188-23-1 {source="KEGG COMPOUND"} +xref: KEGG:C02336 +xref: KNApSAcK:C00001117 +xref: PDBeChem:FRU +is_a: CHEBI:37721 ! D-fructofuranose +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_enantiomer_of CHEBI:43703 ! beta-L-fructofuranose +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RFSUNEUAIZKAJO-ARQDHWQXSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:28659 name: phosphorus atom @@ -65978,7 +67812,7 @@ name: aminophenol namespace: chebi_ontology alt_id: CHEBI:22521 alt_id: CHEBI:2658 -def: "A substituted aniline carrying a hydroxy substituent." [] +def: "A substituted aniline carrying a hydroxy substituent. A 'closed class'." [] subset: 3_STAR synonym: "aminobenzenol" RELATED [ChEBI] synonym: "aminophenol" EXACT IUPAC_NAME [IUPAC] @@ -68239,6 +70073,7 @@ synonym: "9-(beta-D-3'-Deoxyribofuranosyl)adenine" RELATED [ChemIDplus] synonym: "9-Cordyceposidoadenine" RELATED [ChemIDplus] synonym: "9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-" RELATED [ChemIDplus] synonym: "Cordycepin" EXACT [KEGG_COMPOUND] +synonym: "cordycepin" EXACT [UniProt] synonym: "Cordycepine" RELATED [ChemIDplus] xref: Beilstein:0035194 {source="Beilstein"} xref: CAS:73-03-0 {source="ChemIDplus"} @@ -68430,6 +70265,7 @@ xref: PMID:24714521 {source="Europe PMC"} xref: Reaxys:75461 {source="Reaxys"} is_a: CHEBI:22866 ! bilanes relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:228218 ! urobilinogen(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H44N4O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)" xsd:string @@ -68661,6 +70497,37 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "266.33610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.16304" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1" xsd:string +[Term] +id: CHEBI:29052 +name: D-glyceraldehyde 3-phosphate +namespace: chebi_ontology +alt_id: CHEBI:12983 +alt_id: CHEBI:12984 +alt_id: CHEBI:181 +alt_id: CHEBI:18324 +alt_id: CHEBI:21026 +subset: 3_STAR +synonym: "(2R)-2-Hydroxy-3-(phosphonooxy)-propanal" RELATED [KEGG_COMPOUND] +synonym: "(2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "D-Glyceraldehyde 3-phosphate" EXACT [KEGG_COMPOUND] +synonym: "Glyceraldehyde 3-phosphate" RELATED [KEGG_COMPOUND] +xref: Beilstein:1725007 {source="Beilstein"} +xref: CAS:591-57-1 {source="KEGG COMPOUND"} +xref: KEGG:C00118 +xref: KNApSAcK:C00007564 +is_a: CHEBI:17138 ! glyceraldehyde 3-phosphate +relationship: has_functional_parent CHEBI:17378 ! D-glyceraldehyde +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:59776 ! D-glyceraldehyde 3-phosphate(2-) +relationship: is_enantiomer_of CHEBI:48932 ! L-glyceraldehyde 3-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXJXRIRHZLFYRP-VKHMYHEASA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "170.05784" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.99802" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)[C@H](O)COP(O)(O)=O" xsd:string + [Term] id: CHEBI:29057 name: keratan @@ -68811,6 +70678,7 @@ relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77962 ! food antioxidant +relationship: has_role CHEBI:78006 ! food colour retention agent relationship: has_role CHEBI:85046 ! skin lightening agent relationship: is_conjugate_acid_of CHEBI:38290 ! L-ascorbate relationship: is_enantiomer_of CHEBI:51384 ! D-ascorbic acid @@ -69432,6 +71300,7 @@ xref: Gmelin:166 {source="Gmelin"} xref: KEGG:C16487 is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: is_conjugate_acid_of CHEBI:17051 ! fluoride relationship: is_conjugate_base_of CHEBI:50314 ! fluoronium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -69925,6 +71794,7 @@ xref: LIPID_MAPS_class:LMFA08 {source="LIPID MAPS"} is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:61697 ! fatty acid derivative relationship: has_functional_parent CHEBI:35366 ! fatty acid +relationship: is_conjugate_acid_of CHEBI:229684 ! fatty amide anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNOR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.025" xsd:string @@ -71368,6 +73238,186 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "32.98964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.98996" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][P-][H]" xsd:string +[Term] +id: CHEBI:29950 +name: L-cysteine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "-Cys-" RELATED [JCBN] +synonym: "C" RELATED [JCBN] +synonym: "Cys" RELATED [JCBN] +synonym: "L-cysteine" RELATED [RESID] +synonym: "L-cysteine acid residue" RELATED [JCBN] +synonym: "L-cysteine residue" EXACT [JCBN] +synonym: "L-cysteine residue" EXACT [UniProt] +synonym: "L-cysteinyl" RELATED [ChEBI] +xref: RESID:AA0005 +is_a: CHEBI:32460 ! cysteine residue +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_conjugate_acid_of CHEBI:29964 ! L-cysteinate residue +relationship: is_enantiomer_of CHEBI:29951 ! D-cysteine residue +relationship: is_substituent_group_from CHEBI:17561 ! L-cysteine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NOS" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "103.14394" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.00918" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(*)[C@@H](N*)CS" xsd:string + +[Term] +id: CHEBI:29951 +name: D-cysteine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "-D-Cys-" RELATED [JCBN] +synonym: "D-Cys" RELATED [JCBN] +synonym: "D-cysteine acid residue" RELATED [JCBN] +synonym: "D-cysteine residue" EXACT [JCBN] +synonym: "D-cysteinyl" RELATED [ChEBI] +synonym: "DCys" RELATED [JCBN] +is_a: CHEBI:32460 ! cysteine residue +relationship: is_conjugate_acid_of CHEBI:29963 ! D-cysteinate residue +relationship: is_enantiomer_of CHEBI:29950 ! L-cysteine residue +relationship: is_substituent_group_from CHEBI:16375 ! D-cysteine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NOS" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "103.14394" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.00918" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(*)[C@H](N*)CS" xsd:string + +[Term] +id: CHEBI:29963 +name: D-cysteinate residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "D-Cys(-)" RELATED [ChEBI] +synonym: "D-cysteinate residue" EXACT [JCBN] +is_a: CHEBI:32461 ! cysteinate residue +relationship: is_conjugate_base_of CHEBI:29951 ! D-cysteine residue +relationship: is_enantiomer_of CHEBI:29964 ! L-cysteinate residue +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4NOS" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "102.13600" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.00136" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(*)[C@H](N*)C[S-]" xsd:string + +[Term] +id: CHEBI:29964 +name: L-cysteinate residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "Cys(-)" RELATED [ChEBI] +synonym: "L-cysteinate residue" EXACT [JCBN] +is_a: CHEBI:32461 ! cysteinate residue +is_a: CHEBI:33726 ! proteinogenic amino-acid residue anion +relationship: is_conjugate_base_of CHEBI:29950 ! L-cysteine residue +relationship: is_enantiomer_of CHEBI:29963 ! D-cysteinate residue +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4NOS" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "102.13600" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.00136" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(*)[C@@H](N*)C[S-]" xsd:string + +[Term] +id: CHEBI:29967 +name: L-lysine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "-Lys-" RELATED [JCBN] +synonym: "K" RELATED [JCBN] +synonym: "L-lysine" RELATED [RESID] +synonym: "L-lysine base residue" RELATED [JCBN] +synonym: "L-lysine residue" EXACT [JCBN] +synonym: "L-lysyl" RELATED [ChEBI] +synonym: "Lys" RELATED [JCBN] +xref: RESID:AA0012 +is_a: CHEBI:32568 ! lysine residue +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_conjugate_base_of CHEBI:29969 ! L-lysinium residue +relationship: is_enantiomer_of CHEBI:29968 ! D-lysine residue +relationship: is_substituent_group_from CHEBI:18019 ! L-lysine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.17236" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.09496" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](C(*)=O)N*)CCCN" xsd:string + +[Term] +id: CHEBI:29968 +name: D-lysine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "-D-Lys-" RELATED [JCBN] +synonym: "D-Lys" RELATED [JCBN] +synonym: "D-lysine base residue" RELATED [JCBN] +synonym: "D-lysine residue" EXACT [JCBN] +synonym: "DLys" RELATED [JCBN] +is_a: CHEBI:32568 ! lysine residue +relationship: is_conjugate_base_of CHEBI:29970 ! D-lysinium residue +relationship: is_enantiomer_of CHEBI:29967 ! L-lysine residue +relationship: is_substituent_group_from CHEBI:16855 ! D-lysine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.17236" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.09496" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@H](C(*)=O)N*)CCCN" xsd:string + +[Term] +id: CHEBI:29969 +name: L-lysinium residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "L-lysine residue" RELATED [UniProt] +synonym: "L-lysinium residue" EXACT [JCBN] +synonym: "LysH(+)" RELATED [ChEBI] +is_a: CHEBI:32579 ! lysinium residue +is_a: CHEBI:33727 ! proteinogenic amino-acid residue cation +relationship: is_conjugate_acid_of CHEBI:29967 ! L-lysine residue +relationship: is_enantiomer_of CHEBI:29970 ! D-lysinium residue +relationship: is_substituent_group_from CHEBI:32551 ! L-lysinium(1+) +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "129.180" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.10279" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](C(*)=O)N*)CCC[NH3+]" xsd:string + +[Term] +id: CHEBI:29970 +name: D-lysinium residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "D-LysH(+)" RELATED [ChEBI] +synonym: "D-lysinium residue" EXACT [JCBN] +is_a: CHEBI:32579 ! lysinium residue +relationship: is_conjugate_acid_of CHEBI:29968 ! D-lysine residue +relationship: is_enantiomer_of CHEBI:29969 ! L-lysinium residue +relationship: is_substituent_group_from CHEBI:32557 ! D-lysinium(1+) +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "129.18030" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.10279" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@H](C(*)=O)N*)CCC[NH3+]" xsd:string + +[Term] +id: CHEBI:29976 +name: D-tyrosine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "D-Tyr" RELATED [JCBN] +synonym: "D-tyrosine acid residue" RELATED [JCBN] +synonym: "D-tyrosine residue" EXACT [JCBN] +synonym: "D-tyrosyl" RELATED [ChEBI] +synonym: "DTyr" RELATED [JCBN] +is_a: CHEBI:32789 ! tyrosine residue +relationship: is_enantiomer_of CHEBI:46858 ! L-tyrosine residue +relationship: is_substituent_group_from CHEBI:28479 ! D-tyrosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "163.17330" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.06333" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)[C@H](N*)CC=1C=CC(=CC1)O" xsd:string + [Term] id: CHEBI:29985 name: L-glutamate(1-) @@ -71387,7 +73437,6 @@ xref: CAS:11070-68-1 {source="ChemIDplus"} xref: Gmelin:936654 {source="Gmelin"} xref: MetaCyc:GLT is_a: CHEBI:14321 ! glutamate(1-) -is_a: CHEBI:62031 ! polar amino acid zwitterion relationship: has_role CHEBI:24319 ! EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite @@ -71635,6 +73684,97 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "131.08684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.02295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CC([O-])=O)C([O-])=O" xsd:string +[Term] +id: CHEBI:29998 +name: D-serine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "-D-Ser-" RELATED [JCBN] +synonym: "D-Ser" RELATED [JCBN] +synonym: "D-serine" RELATED [RESID] +synonym: "D-serine residue" EXACT [UniProt] +synonym: "D-serine residue" EXACT [JCBN] +synonym: "D-seryl" RELATED [ChEBI] +synonym: "DSer" RELATED [JCBN] +xref: RESID:AA0195 +is_a: CHEBI:32848 ! serine residue +relationship: is_enantiomer_of CHEBI:29999 ! L-serine residue +relationship: is_substituent_group_from CHEBI:16523 ! D-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "87.07734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.03203" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@@H](CO)N*)(=O)*" xsd:string + +[Term] +id: CHEBI:29999 +name: L-serine residue +namespace: chebi_ontology +def: "A serine residue that has L configuration." [] +subset: 3_STAR +synonym: "-Ser-" RELATED [JCBN] +synonym: "L-serine" RELATED [RESID] +synonym: "L-serine residue" EXACT [UniProt] +synonym: "L-serine residue" EXACT [JCBN] +synonym: "L-seryl" RELATED [ChEBI] +synonym: "S" RELATED [JCBN] +synonym: "Ser" RELATED [JCBN] +xref: RESID:AA0016 +is_a: CHEBI:32848 ! serine residue +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_enantiomer_of CHEBI:29998 ! D-serine residue +relationship: is_substituent_group_from CHEBI:17115 ! L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "87.07734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.03203" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@H](CO)N*)(=O)*" xsd:string + +[Term] +id: CHEBI:30011 +name: L-glutamine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "-Gln-" RELATED [JCBN] +synonym: "Gln" RELATED [JCBN] +synonym: "Glu(NH2)" RELATED [ChEBI] +synonym: "L-glutamine" RELATED [RESID] +synonym: "L-glutamine residue" EXACT [JCBN] +synonym: "L-glutamine residue" EXACT [UniProt] +synonym: "L-glutaminyl" RELATED [ChEBI] +synonym: "Q" RELATED [JCBN] +xref: RESID:AA0007 +is_a: CHEBI:32677 ! glutamine residue +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_enantiomer_of CHEBI:48097 ! D-glutamine residue +relationship: is_substituent_group_from CHEBI:18050 ! L-glutamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8N2O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.12930" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.05858" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)[C@@H](N*)CCC(=O)N" xsd:string + +[Term] +id: CHEBI:30018 +name: D-proline residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "-D-Pro-" RELATED [JCBN] +synonym: "D-Pro" RELATED [JCBN] +synonym: "D-proline residue" EXACT [JCBN] +synonym: "D-prolyl" RELATED [ChEBI] +synonym: "DPro" RELATED [JCBN] +is_a: CHEBI:32874 ! proline residue +relationship: is_enantiomer_of CHEBI:50342 ! L-proline residue +relationship: is_substituent_group_from CHEBI:16313 ! D-proline +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "97.11520" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.05276" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)[C@H]1CCCN1*" xsd:string + [Term] id: CHEBI:30031 name: succinate(2-) @@ -72282,6 +74422,7 @@ xref: CAS:75-74-1 {source="ChemIDplus"} xref: CAS:75-74-1 {source="NIST Chemistry WebBook"} xref: Gmelin:2491 {source="Gmelin"} is_a: CHEBI:33586 ! organolead compound +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H12Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/4CH3.Pb/h4*1H3;" xsd:string @@ -72455,6 +74596,7 @@ xref: Gmelin:3568 {source="Gmelin"} xref: MolBase:49 is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:36604 ! metal carbonyl +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5FeO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/5CO.Fe/c5*1-2;" xsd:string @@ -74367,6 +76509,62 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "62.06784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCO" xsd:string +[Term] +id: CHEBI:30744 +name: oxaloacetic acid +namespace: chebi_ontology +alt_id: CHEBI:24959 +alt_id: CHEBI:25734 +alt_id: CHEBI:7812 +def: "An oxodicarboxylic acid that is succinic acid bearing a single oxo group." [] +subset: 3_STAR +synonym: "2-Oxobutanedioic acid" RELATED [KEGG_COMPOUND] +synonym: "2-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "2-oxosuccinic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "3-carboxy-3-oxopropanoic acid" RELATED [IUPAC] +synonym: "keto-succinic acid" RELATED [ChEBI] +synonym: "ketosuccinic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "OAA" RELATED [NIST_Chemistry_WebBook] +synonym: "Oxalacetic acid" RELATED [KEGG_COMPOUND] +synonym: "Oxaloacetic acid" EXACT [KEGG_COMPOUND] +synonym: "oxobutanedioic acid" RELATED [ChEBI] +synonym: "Oxosuccinic acid" RELATED [KEGG_COMPOUND] +xref: Beilstein:1705475 {source="Beilstein"} +xref: CAS:328-42-7 {source="KEGG COMPOUND"} +xref: CAS:328-42-7 {source="ChemIDplus"} +xref: CAS:328-42-7 {source="NIST Chemistry WebBook"} +xref: Gmelin:1042886 {source="Gmelin"} +xref: HMDB:HMDB0000223 +xref: KEGG:C00036 +xref: KNApSAcK:C00001197 +xref: LIPID_MAPS_instance:LMFA01170061 {source="LIPID MAPS"} +xref: MetaCyc:OXALACETIC_ACID +xref: Patent:US2011064679 +xref: PDBeChem:OAA +xref: PMID:15710237 {source="Europe PMC"} +xref: PMID:17190852 {source="Europe PMC"} +xref: PMID:19793063 {source="Europe PMC"} +xref: PMID:21825143 {source="Europe PMC"} +xref: PMID:22451473 {source="Europe PMC"} +xref: PMID:28322963 {source="Europe PMC"} +xref: PMID:4014670 {source="Europe PMC"} +xref: PMID:8422384 {source="Europe PMC"} +xref: Reaxys:1705475 {source="Reaxys"} +xref: Wikipedia:Oxaloacetic_acid +is_a: CHEBI:36145 ! oxo dicarboxylic acid +is_a: CHEBI:66873 ! C4-dicarboxylic acid +relationship: has_functional_parent CHEBI:15741 ! succinic acid +relationship: has_role CHEBI:176497 ! geroprotector +relationship: has_role CHEBI:25212 ! metabolite +relationship: is_conjugate_acid_of CHEBI:16452 ! oxaloacetate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KHPXUQMNIQBQEV-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "132.07160" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.00587" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC(=O)C(O)=O" xsd:string + [Term] id: CHEBI:30745 name: phenylacetic acid @@ -77069,7 +79267,7 @@ xref: Wikipedia:Bradykinin is_a: CHEBI:25676 ! oligopeptide relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:85234 ! human blood serum metabolite -relationship: is_tautomer_of CHEBI:132988 ! bradykinin(2+) +relationship: is_conjugate_base_of CHEBI:132988 ! bradykinin(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H73N15O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1" xsd:string @@ -78333,6 +80531,50 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "303.45894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.23295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" xsd:string +[Term] +id: CHEBI:32398 +name: D-glyceric acid +namespace: chebi_ontology +alt_id: CHEBI:21030 +alt_id: CHEBI:4187 +alt_id: CHEBI:41990 +def: "The D-enantiomer of glyceric acid." [] +subset: 3_STAR +synonym: "(2R)-2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha,beta-Hydroxypropionic acid" RELATED [HMDB] +synonym: "D-Glyceric acid" EXACT [HMDB] +synonym: "D-GroA" RELATED [ChEBI] +synonym: "Glyceric acid" RELATED [KEGG_COMPOUND] +synonym: "R-glyceric acid" RELATED [ChEBI] +xref: Beilstein:1721418 {source="Beilstein"} +xref: CAS:473-81-4 {source="KEGG COMPOUND"} +xref: ECMDB:ECMDB04077 +xref: HMDB:HMDB0000139 +xref: KEGG:C00258 +xref: KNApSAcK:C00001185 +xref: MetaCyc:GLYCERATE +xref: Patent:JP2009153507 +xref: Patent:JP2009159826 +xref: PDBeChem:DGY +xref: PMID:17439666 {source="Europe PMC"} +xref: PMID:18853153 {source="Europe PMC"} +xref: PMID:19621222 {source="Europe PMC"} +xref: PMID:21852749 {source="Europe PMC"} +xref: PMID:22226201 {source="Europe PMC"} +xref: PMID:22290646 {source="Europe PMC"} +xref: Reaxys:1721418 {source="Reaxys"} +xref: YMDB:YMDB02299 +is_a: CHEBI:33508 ! glyceric acid +relationship: is_conjugate_acid_of CHEBI:16659 ! D-glycerate +relationship: is_enantiomer_of CHEBI:74324 ! L-glyceric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RBNPOMFGQQGHHO-UWTATZPHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "106.07734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.02661" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](O)C(O)=O" xsd:string + [Term] id: CHEBI:32402 name: catecholate(2-) @@ -78812,6 +81054,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16716" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02703" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CS)C(O)=O" xsd:string +[Term] +id: CHEBI:32460 +name: cysteine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "cysteine acid residue" RELATED [JCBN] +synonym: "cysteine residue" EXACT [JCBN] +synonym: "cysteinyl" RELATED [ChEBI] +is_a: CHEBI:33710 ! alpha-amino-acid residue +relationship: is_conjugate_acid_of CHEBI:32461 ! cysteinate residue +relationship: is_substituent_group_from CHEBI:15356 ! cysteine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NOS" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "103.14394" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.00918" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(*)C(N*)CS" xsd:string + +[Term] +id: CHEBI:32461 +name: cysteinate residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "cysteinate residue" EXACT [JCBN] +is_a: CHEBI:35416 ! alpha-amino-acid residue anion +relationship: is_conjugate_base_of CHEBI:32460 ! cysteine residue +relationship: is_substituent_group_from CHEBI:32457 ! cysteinate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4NOS" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "102.13600" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.00136" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(*)C(N*)C[S-]" xsd:string + [Term] id: CHEBI:32483 name: glutamic acid residue @@ -79689,6 +81963,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "148.20352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.12008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCCC([NH3+])C(O)=O" xsd:string +[Term] +id: CHEBI:32568 +name: lysine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "lysine base residue" RELATED [JCBN] +synonym: "lysine residue" EXACT [JCBN] +synonym: "lysyl" RELATED [ChEBI] +is_a: CHEBI:33710 ! alpha-amino-acid residue +relationship: is_conjugate_base_of CHEBI:32579 ! lysinium residue +relationship: is_substituent_group_from CHEBI:25094 ! lysine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.17236" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.09496" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C(*)=O)N*)CCCN" xsd:string + +[Term] +id: CHEBI:32579 +name: lysinium residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "lysinium residue" EXACT [JCBN] +is_a: CHEBI:35415 ! alpha-amino-acid residue cation +relationship: is_conjugate_acid_of CHEBI:32568 ! lysine residue +relationship: is_substituent_group_from CHEBI:32564 ! lysinium(1+) +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "129.18030" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.10279" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C(*)=O)N*)CCC[NH3+]" xsd:string + [Term] id: CHEBI:32585 name: 4-hydroxynon-2-enal @@ -80494,6 +82800,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "147.15252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.07642" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)CC[C@@H]([NH3+])C(O)=O" xsd:string +[Term] +id: CHEBI:32677 +name: glutamine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "glutamine residue" EXACT [JCBN] +synonym: "glutaminyl" RELATED [ChEBI] +is_a: CHEBI:33710 ! alpha-amino-acid residue +relationship: is_substituent_group_from CHEBI:28300 ! glutamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8N2O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.12930" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.05858" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)C(N*)CCC(=O)N" xsd:string + [Term] id: CHEBI:32678 name: glutaminate @@ -81118,6 +83439,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "182.19652" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08117" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(Cc1ccc(O)cc1)C(O)=O" xsd:string +[Term] +id: CHEBI:32789 +name: tyrosine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "tyrosine acid residue" RELATED [JCBN] +synonym: "tyrosine residue" EXACT [JCBN] +synonym: "tyrosyl" RELATED [ChEBI] +is_a: CHEBI:33710 ! alpha-amino-acid residue +relationship: is_substituent_group_from CHEBI:18186 ! tyrosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "163.17330" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.06333" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)C(N*)CC=1C=CC(=CC1)O" xsd:string + [Term] id: CHEBI:32796 name: (R)-2-hydroxyglutaric acid @@ -81561,6 +83898,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "106.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.04987" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CO)C(O)=O" xsd:string +[Term] +id: CHEBI:32848 +name: serine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "serine residue" EXACT [JCBN] +synonym: "seryl" RELATED [ChEBI] +is_a: CHEBI:33710 ! alpha-amino-acid residue +relationship: is_substituent_group_from CHEBI:17822 ! serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "87.07734" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.03203" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(CO)N*)(=O)*" xsd:string + [Term] id: CHEBI:32851 name: L-valinate @@ -81846,6 +84198,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "116.13840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCC[NH2+]1" xsd:string +[Term] +id: CHEBI:32874 +name: proline residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "proline residue" EXACT [JCBN] +synonym: "prolyl" RELATED [ChEBI] +is_a: CHEBI:33710 ! alpha-amino-acid residue +relationship: is_substituent_group_from CHEBI:26271 ! proline +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "97.11522" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.05276" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)C1CCCN1*" xsd:string + [Term] id: CHEBI:32876 name: tertiary amine @@ -82136,6 +84503,7 @@ xref: Gmelin:20502 {source="Gmelin"} xref: Wikipedia:Sodium_Acetate is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:30089 ! acetate +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3NaO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1" xsd:string @@ -82471,6 +84839,7 @@ xref: CAS:7637-07-2 {source="ChemIDplus"} xref: CAS:7637-07-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1519 {source="Gmelin"} is_a: CHEBI:38901 ! boron fluoride +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BF3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BF3/c2-1(3)4" xsd:string @@ -83257,7 +85626,8 @@ def: "Any substituent group or skeleton containing carbon." [] subset: 3_STAR synonym: "organic groups" RELATED [ChEBI] is_a: CHEBI:24433 ! group -relationship: is_substituent_group_from CHEBI:50860 ! organic molecular entity +relationship: is_conjugate_acid_of CHEBI:64775 ! organic anionic group +relationship: is_conjugate_base_of CHEBI:64769 ! organic cationic group [Term] id: CHEBI:33248 @@ -85419,7 +87789,7 @@ relationship: has_part CHEBI:46883 ! carboxy group relationship: is_conjugate_acid_of CHEBI:29067 ! carboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2R" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "45.01740" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string @@ -86241,7 +88611,9 @@ subset: 3_STAR synonym: "amino acid cation" RELATED [ChEBI] synonym: "amino-acid cation" EXACT [ChEBI] synonym: "amino-acid cations" RELATED [ChEBI] +is_a: CHEBI:25697 ! organic cation is_a: CHEBI:33702 ! polyatomic cation +relationship: is_conjugate_acid_of CHEBI:33709 ! amino acid [Term] id: CHEBI:33704 @@ -86263,6 +88635,7 @@ xref: KEGG:C00045 xref: KEGG:C05167 is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:33558 ! alpha-amino-acid anion +relationship: is_conjugate_base_of CHEBI:33719 ! alpha-amino-acid cation relationship: is_tautomer_of CHEBI:78608 ! alpha-amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string @@ -86301,6 +88674,8 @@ synonym: "amino acid residue" RELATED [ChEBI] synonym: "amino-acid residue" EXACT IUPAC_NAME [IUPAC] synonym: "amino-acid residues" RELATED [JCBN] is_a: CHEBI:33247 ! organic group +relationship: is_conjugate_acid_of CHEBI:64898 ! anionic amino-acid residue +relationship: is_conjugate_base_of CHEBI:58942 ! cationic amino-acid residue relationship: is_substituent_group_from CHEBI:33709 ! amino acid [Term] @@ -86319,6 +88694,7 @@ xref: Wikipedia:Amino_acid is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:50047 ! organic amino compound relationship: is_conjugate_acid_of CHEBI:37022 ! amino-acid anion +relationship: is_conjugate_base_of CHEBI:33703 ! amino-acid cation [Term] id: CHEBI:3371 @@ -86341,10 +88717,17 @@ property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1NC(CC=N1)[C@@H]1 id: CHEBI:33710 name: alpha-amino-acid residue namespace: chebi_ontology +def: "An amino-acid residue derived from an alpha-amino acid." [] subset: 3_STAR synonym: "alpha-amino-acid residues" RELATED [ChEBI] +synonym: "an alpha-amino acid residue" RELATED [UniProt] is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:33704 ! alpha-amino acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2NOR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "56.043" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "56.01364" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*-NC([*])C(-*)=O" xsd:string [Term] id: CHEBI:33712 @@ -86395,6 +88778,7 @@ synonym: "alpha-amino acid cations" RELATED [ChEBI] synonym: "alpha-amino-acid cation" EXACT [ChEBI] synonym: "alpha-amino-acid cations" RELATED [ChEBI] is_a: CHEBI:33703 ! amino-acid cation +relationship: is_conjugate_acid_of CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:33720 @@ -86417,6 +88801,28 @@ synonym: "carbohydrate acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:33720 ! carbohydrate acid +[Term] +id: CHEBI:33726 +name: proteinogenic amino-acid residue anion +namespace: chebi_ontology +subset: 3_STAR +synonym: "canonical amino-acid residue anion" RELATED [ChEBI] +synonym: "canonical amino-acid residue anions" RELATED [ChEBI] +synonym: "proteinogenic amino-acid residue anions" RELATED [ChEBI] +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:35416 ! alpha-amino-acid residue anion + +[Term] +id: CHEBI:33727 +name: proteinogenic amino-acid residue cation +namespace: chebi_ontology +subset: 3_STAR +synonym: "canonical amino-acid residue cation" RELATED [ChEBI] +synonym: "canonical amino-acid residue cations" RELATED [ChEBI] +synonym: "proteinogenic amino-acid residue cations" RELATED [ChEBI] +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:35415 ! alpha-amino-acid residue cation + [Term] id: CHEBI:33729 name: tetritol @@ -87450,6 +89856,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/formula "C19HN4R21" xsd:str property_value: http://purl.obolibrary.org/obo/chebi/mass "285.239" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.02012" xsd:string +[Term] +id: CHEBI:33914 +name: aldotriose +namespace: chebi_ontology +subset: 3_STAR +synonym: "aldotrioses" RELATED [ChEBI] +is_a: CHEBI:15693 ! aldose +is_a: CHEBI:27137 ! triose + [Term] id: CHEBI:33916 name: aldopentose @@ -91327,6 +93742,7 @@ xref: PMID:33459557 {source="Europe PMC"} xref: Wikipedia:Morpholine is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38785 ! morpholines +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: is_conjugate_base_of CHEBI:167868 ! morpholinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO" xsd:string @@ -92778,6 +95194,15 @@ xref: COMe:PRX000008 is_a: CHEBI:35136 ! iron protein relationship: has_part CHEBI:30413 ! heme +[Term] +id: CHEBI:35142 +name: aldotriose phosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "aldotriose phosphate" EXACT [ChEBI] +synonym: "aldotriose phosphates" RELATED [ChEBI] +is_a: CHEBI:35131 ! aldose phosphate + [Term] id: CHEBI:35143 name: hemoglobin @@ -93853,6 +96278,7 @@ property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C1=C(C)CC id: CHEBI:35293 name: fused compound namespace: chebi_ontology +def: "A polycyclic compound that contains more than one ring with at least two common atoms (also known as bridgehead carbons) that are adjacent to each other." [] subset: 3_STAR synonym: "fused compounds" RELATED [ChEBI] synonym: "fused polycyclic compounds" RELATED [ChEBI] @@ -94686,6 +97112,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(CH2)n.C2H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4N2(CH2)n" xsd:string +[Term] +id: CHEBI:35415 +name: alpha-amino-acid residue cation +namespace: chebi_ontology +def: "Any alpha-amino-acid residue that is positively charged." [] +subset: 3_STAR +synonym: "alpha-amino-acid residue cations" RELATED [ChEBI] +is_a: CHEBI:64769 ! organic cationic group + [Term] id: CHEBI:35416 name: alpha-amino-acid residue anion @@ -94720,6 +97155,31 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "308.26196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "308.09870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO" xsd:string +[Term] +id: CHEBI:35425 +name: D-ribose 1-phosphate +namespace: chebi_ontology +alt_id: CHEBI:21081 +alt_id: CHEBI:4236 +def: "A ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group." [] +subset: 3_STAR +synonym: "1-O-phosphono-D-ribofuranose" RELATED [ChEBI] +synonym: "D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "D-Ribose 1-phosphate" EXACT [KEGG_COMPOUND] +synonym: "D-ribose 1-phosphates" RELATED [ChEBI] +xref: PMID:22770225 {source="Europe PMC"} +xref: Reaxys:3549018 {source="Reaxys"} +is_a: CHEBI:35159 ! ribose monophosphate +relationship: has_functional_parent CHEBI:16988 ! D-ribose +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YXJDFQJKERBOBM-SOOFDHNKSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "230.10980" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "230.01915" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:35426 name: ortho-fused bicyclic arene @@ -98338,6 +100798,17 @@ subset: 3_STAR synonym: "4-oxo acid" RELATED [ChEBI] synonym: "4-oxo monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:35871 ! oxo monocarboxylic acid +relationship: is_conjugate_acid_of CHEBI:35974 ! 4-oxo monocarboxylic acid anion + +[Term] +id: CHEBI:35952 +name: 5-oxo monocarboxylic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "5-oxo acid" RELATED [ChEBI] +synonym: "5-oxo monocarboxylic acids" RELATED [ChEBI] +is_a: CHEBI:35871 ! oxo monocarboxylic acid +relationship: is_conjugate_base_of CHEBI:35975 ! 5-oxo monocarboxylic acid anion [Term] id: CHEBI:35969 @@ -98398,6 +100869,7 @@ namespace: chebi_ontology subset: 3_STAR synonym: "4-oxo monocarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:35950 ! 4-oxo monocarboxylic acid [Term] id: CHEBI:35975 @@ -98406,6 +100878,7 @@ namespace: chebi_ontology subset: 3_STAR synonym: "5-oxo monocarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion +relationship: is_conjugate_acid_of CHEBI:35952 ! 5-oxo monocarboxylic acid [Term] id: CHEBI:35983 @@ -98428,7 +100901,7 @@ relationship: is_conjugate_acid_of CHEBI:59561 ! diamino acid anion id: CHEBI:35990 name: bridged compound namespace: chebi_ontology -def: "A polycyclic compound in which two rings have two or more atoms in common." [] +def: "A polycyclic compound that contains more than one ring with at least two common atoms (also known as bridgehead carbons) that are not adjacent to each other." [] subset: 3_STAR synonym: "bridged compounds" RELATED [ChEBI] is_a: CHEBI:33635 ! polycyclic compound @@ -99024,6 +101497,17 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "128.14960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C1CCCCN1" xsd:string +[Term] +id: CHEBI:36126 +name: cyclohexenecarboxylate +namespace: chebi_ontology +subset: 3_STAR +synonym: "cyclohexenecarboxylates" RELATED [ChEBI] +synonym: "cyclohexenecarboxylic acid anion" RELATED [ChEBI] +synonym: "cyclohexenecarboxylic acid anions" RELATED [ChEBI] +is_a: CHEBI:35757 ! monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:23483 ! cyclohexenecarboxylic acid + [Term] id: CHEBI:36128 name: cyclopropanecarboxylate @@ -100977,7 +103461,7 @@ property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96885" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/smiles "*Cl" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[*]" xsd:string [Term] id: CHEBI:36685 @@ -101316,6 +103800,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "136.23404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.12520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=CCC2CC1C2(C)C" xsd:string +[Term] +id: CHEBI:36750 +name: (R)-1-pyrroline-5-carboxylic acid +namespace: chebi_ontology +def: "A 1-pyrroline-5-carboxylic acid in which the chiral centre has R configuration." [] +subset: 3_STAR +synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:8760341 {source="Beilstein"} +xref: Reaxys:8760341 {source="Reaxys"} +is_a: CHEBI:1372 ! 1-pyrroline-5-carboxylic acid +relationship: is_conjugate_acid_of CHEBI:58667 ! (R)-1-pyrroline-5-carboxylate +relationship: is_enantiomer_of CHEBI:371 ! (S)-1-pyrroline-5-carboxylic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAKNKKXGALPNW-SCSAIBSYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "113.11460" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.04768" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@H]1CCC=N1" xsd:string + [Term] id: CHEBI:36756 name: farnesane @@ -101671,6 +104175,7 @@ xref: Reaxys:1906908 {source="Reaxys"} is_a: CHEBI:46695 ! fluorohydrocarbon is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_functional_parent CHEBI:41550 ! fluoroform +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -102884,6 +105389,32 @@ subset: 3_STAR synonym: "adenosine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:22256 ! adenosine phosphate +[Term] +id: CHEBI:371 +name: (S)-1-pyrroline-5-carboxylic acid +namespace: chebi_ontology +def: "A 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration." [] +subset: 3_STAR +synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(S)-1-Pyrroline-5-carboxylate" RELATED [KEGG_COMPOUND] +synonym: "1-Pyrroline-5-carboxylate" RELATED [KEGG_COMPOUND] +synonym: "L-1-Pyrroline-5-carboxylate" RELATED [KEGG_COMPOUND] +xref: Beilstein:9254517 {source="Beilstein"} +xref: HMDB:HMDB0001301 +xref: KEGG:C03912 +xref: KNApSAcK:C00007606 +xref: Reaxys:9254517 {source="Reaxys"} +is_a: CHEBI:1372 ! 1-pyrroline-5-carboxylic acid +relationship: is_conjugate_acid_of CHEBI:17388 ! (S)-1-pyrroline-5-carboxylate +relationship: is_enantiomer_of CHEBI:36750 ! (R)-1-pyrroline-5-carboxylic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAKNKKXGALPNW-BYPYZUCNSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "113.11460" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.04768" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H]1CCC=N1" xsd:string + [Term] id: CHEBI:37110 name: thallium molecular entity @@ -105490,6 +108021,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "185.07252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.00892" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(COP(O)(O)=O)C(O)=O" xsd:string +[Term] +id: CHEBI:37713 +name: O-phospho-D-serine +namespace: chebi_ontology +alt_id: CHEBI:21964 +alt_id: CHEBI:4218 +def: "The D-enantiomer of O-phosphoserine." [] +subset: 3_STAR +synonym: "(2R)-2-amino-3-(phosphonooxy)propanoic acid" RELATED [IUPAC] +synonym: "D-O-Phosphoserine" RELATED [KEGG_COMPOUND] +synonym: "O-phosphono-D-serine" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:1726827 {source="Beilstein"} +xref: Gmelin:1876423 {source="Gmelin"} +xref: KEGG:C02532 +xref: Reaxys:1726827 {source="Reaxys"} +is_a: CHEBI:37712 ! O-phosphoserine +relationship: is_conjugate_acid_of CHEBI:58680 ! O-phosphonatooxy-D-serine(2-) +relationship: is_enantiomer_of CHEBI:15811 ! O-phospho-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZQFBWGGLXLEPQ-UWTATZPHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "185.07252" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.00892" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](COP(O)(O)=O)C(O)=O" xsd:string + [Term] id: CHEBI:37716 name: mixed diacylamine @@ -105499,6 +108056,64 @@ subset: 3_STAR synonym: "mixed diacylamines" RELATED [ChEBI] is_a: CHEBI:24782 ! imide +[Term] +id: CHEBI:37721 +name: D-fructofuranose +namespace: chebi_ontology +def: "A fructofuranose that has D configuration." [] +subset: 3_STAR +synonym: "D-arabino-Hexulose" RELATED [KEGG_COMPOUND] +synonym: "D-fructofuranose" EXACT IUPAC_NAME [IUPAC] +synonym: "D-fructose" RELATED [UniProt] +synonym: "Fruit sugar" RELATED [KEGG_COMPOUND] +synonym: "Levulose" RELATED [KEGG_COMPOUND] +xref: Beilstein:1680728 {source="Beilstein"} +xref: CAS:57-48-7 {source="KEGG COMPOUND"} +xref: Gmelin:1867103 {source="Gmelin"} +xref: KEGG:C00095 +xref: KNApSAcK:C00001117 +is_a: CHEBI:15824 ! D-fructose +is_a: CHEBI:37722 ! fructofuranose +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RFSUNEUAIZKAJO-VRPWFDPXSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" xsd:string + +[Term] +id: CHEBI:37722 +name: fructofuranose +namespace: chebi_ontology +subset: 3_STAR +synonym: "fructofuranose" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:28757 ! fructose +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "180.156" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string + +[Term] +id: CHEBI:37725 +name: L-fructofuranose +namespace: chebi_ontology +def: "The L-enantiomer of fructofuranose." [] +subset: 3_STAR +synonym: "L-arabino-Hexulose" RELATED [KEGG_COMPOUND] +synonym: "L-fructofuranose" EXACT IUPAC_NAME [IUPAC] +xref: CAS:7776-48-9 {source="KEGG COMPOUND"} +xref: KEGG:C01719 +is_a: CHEBI:28120 ! L-fructose +is_a: CHEBI:37722 ! fructofuranose +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RFSUNEUAIZKAJO-NSHGFSBMSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:37733 name: EC 3.1.1.8 (cholinesterase) inhibitor @@ -105671,6 +108286,70 @@ subset: 3_STAR synonym: "acyclic phosphorus acid anhydrides" RELATED [ChEBI] is_a: CHEBI:36608 ! acyclic acid anhydride +[Term] +id: CHEBI:37787 +name: acyclic mixed acid anhydride +namespace: chebi_ontology +subset: 3_STAR +synonym: "acyclic mixed acid anhydrides" RELATED [ChEBI] +is_a: CHEBI:36608 ! acyclic acid anhydride + +[Term] +id: CHEBI:37788 +name: O(4)-phospho-L-tyrosine +namespace: chebi_ontology +alt_id: CHEBI:21991 +alt_id: CHEBI:45080 +alt_id: CHEBI:45158 +alt_id: CHEBI:45187 +alt_id: CHEBI:45209 +alt_id: CHEBI:8171 +def: "A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group." [] +subset: 3_STAR +synonym: "O(4)-phosphono-L-tyrosine" EXACT IUPAC_NAME [IUPAC] +synonym: "O-phospho-L-tyrosine" RELATED [ChEBI] +synonym: "O-phosphono-L-tyrosine" RELATED [ChEBI] +synonym: "O-phosphotyrosine" RELATED [ChEBI] +synonym: "Phosphonotyrosine" RELATED [KEGG_COMPOUND] +synonym: "Phosphotyrosine" RELATED [KEGG_COMPOUND] +synonym: "tyrosine phosphate" RELATED [ChEBI] +xref: CAS:21820-51-9 {source="ChemIDplus"} +xref: DrugBank:DB01962 +xref: KEGG:C06501 +xref: PDBeChem:PTR +xref: PMID:11400052 {source="Europe PMC"} +xref: PMID:11782793 {source="Europe PMC"} +xref: PMID:11992381 {source="Europe PMC"} +xref: PMID:1382614 {source="Europe PMC"} +xref: PMID:15022197 {source="Europe PMC"} +xref: PMID:16240095 {source="Europe PMC"} +xref: PMID:16926509 {source="Europe PMC"} +xref: PMID:1718554 {source="Europe PMC"} +xref: PMID:18627164 {source="Europe PMC"} +xref: PMID:2415179 {source="Europe PMC"} +xref: PMID:2477282 {source="Europe PMC"} +xref: PMID:2576051 {source="Europe PMC"} +xref: PMID:30398859 {source="Europe PMC"} +xref: PMID:7678776 {source="Europe PMC"} +xref: PMID:8041296 {source="Europe PMC"} +xref: PMID:8603380 {source="Europe PMC"} +xref: PMID:9784397 {source="Europe PMC"} +xref: Reaxys:3150815 {source="Reaxys"} +is_a: CHEBI:27177 ! L-tyrosine derivative +is_a: CHEBI:74956 ! O(4)-phosphotyrosine +is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid +relationship: has_role CHEBI:60816 ! immunogen +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: is_conjugate_acid_of CHEBI:62338 ! O(4)-phosphonato-L-tyrosine(2-) +relationship: is_enantiomer_of CHEBI:74959 ! O(4)-phospho-D-tyrosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCWXELXMIBXGTH-QMMMGPOBSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "261.16840" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.04022" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" xsd:string + [Term] id: CHEBI:37793 name: amino sulfonic acid @@ -105813,6 +108492,7 @@ namespace: chebi_ontology subset: 3_STAR synonym: "thiosulfuric acid derivatives" RELATED [ChEBI] is_a: CHEBI:33424 ! sulfur oxoacid derivative +relationship: has_functional_parent CHEBI:33540 ! thiosulfuric acid [Term] id: CHEBI:37830 @@ -106549,6 +109229,7 @@ property_value: http://purl.obolibrary.org/obo/chebi/smiles "[32P]" xsd:string id: CHEBI:37996 name: organic thiosulfate namespace: chebi_ontology +def: "The organic ester of thiosulfuric acid." [] subset: 3_STAR is_a: CHEBI:26977 ! thiosulfate @@ -108385,6 +111066,7 @@ xref: Reaxys:741857 {source="Reaxys"} xref: Wikipedia:Acetonitrile is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:80291 ! aliphatic nitrile +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -110534,6 +113216,7 @@ synonym: "fluoroorganic insecticide" RELATED [ChEBI] synonym: "fluororganische Insektizide" RELATED [ChEBI] synonym: "organofluorine insecticides" RELATED [ChEBI] is_a: CHEBI:38805 ! organofluorine pesticide +relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:38805 @@ -111603,6 +114286,7 @@ name: ectoparasiticide namespace: chebi_ontology subset: 3_STAR synonym: "ectoparasiticides" RELATED [ChEBI] +xref: Wikipedia:Ectoparasiticide is_a: CHEBI:35442 ! antiparasitic agent [Term] @@ -114268,6 +116952,7 @@ xref: Reaxys:607236 {source="Reaxys"} xref: Wikipedia:Hexafluoroacetone is_a: CHEBI:134091 ! perfluorinated compound is_a: CHEBI:17087 ! ketone +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3F6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" xsd:string @@ -114744,8 +117429,8 @@ xref: PMID:23972318 {source="Europe PMC"} xref: PPDB:470 xref: Reaxys:587472 {source="Reaxys"} xref: Wikipedia:Metsulfuron-methyl -is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:36054 ! benzoate ester +is_a: CHEBI:38177 ! methoxy-1,3,5-triazine is_a: CHEBI:76983 ! N-sulfonylurea relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic @@ -115524,7 +118209,7 @@ property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C62H111N11O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMATZTZNYRCHOR-CGLBZJNRSA-N" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "1202.61120" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1202.635" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1201.84137" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C" xsd:string @@ -116540,6 +119225,43 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "407.97900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "407.21283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C" xsd:string +[Term] +id: CHEBI:4170 +name: D-glucopyranose 6-phosphate +namespace: chebi_ontology +def: "A glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6." [] +subset: 3_STAR +synonym: "6-O-phosphono-D-glucopyranose" RELATED [IUPAC] +synonym: "D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "D-Glucose 6-phosphate" RELATED [KEGG_COMPOUND] +synonym: "Glc6P" RELATED [ChEBI] +synonym: "Robison ester" RELATED [KEGG_COMPOUND] +xref: Beilstein:1649252 {source="Beilstein"} +xref: CAS:299-31-0 {source="ChemIDplus"} +xref: CAS:56-73-5 {source="KEGG COMPOUND"} +xref: DrugBank:DB03581 +xref: HMDB:HMDB0001401 +xref: KEGG:C00092 +xref: KNApSAcK:C00007306 +xref: MetaCyc:D-glucose-6-phosphate +xref: PDBeChem:G6Q +xref: PMID:17439666 {source="Europe PMC"} +xref: PMID:22846255 {source="Europe PMC"} +xref: Reaxys:1649252 {source="Reaxys"} +xref: Wikipedia:Glucose_6-phosphate +xref: YMDB:YMDB00947 +is_a: CHEBI:14314 ! D-glucose 6-phosphate +is_a: CHEBI:61667 ! D-hexopyranose 6-phosphate +relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose +relationship: is_conjugate_acid_of CHEBI:61548 ! D-glucopyranose 6-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBSCHQHZLSJFNQ-GASJEMHNSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "260.13578" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02972" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:417636 name: 4-\{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl\}-thiazol-2-yl-ammonium @@ -116989,9 +119711,9 @@ name: D-hexose namespace: chebi_ontology def: "A hexose that has D-configuration at position 5." [] subset: 3_STAR +synonym: "a D-hexose" RELATED [UniProt] synonym: "D-hexopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "D-Hexose" EXACT [KEGG_COMPOUND] -synonym: "D-hexose" EXACT [UniProt] synonym: "D-hexoses" RELATED [ChEBI] xref: KEGG:C00738 is_a: CHEBI:18133 ! hexose @@ -117100,6 +119822,7 @@ xref: KEGG:C02965 is_a: CHEBI:15965 ! D-hexose phosphate is_a: CHEBI:47877 ! hexose 6-phosphate relationship: has_functional_parent CHEBI:4194 ! D-hexose +relationship: is_conjugate_acid_of CHEBI:229467 ! D-hexose 6-phosphate(2-) [Term] id: CHEBI:41981 @@ -118442,6 +121165,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "467.47270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "467.14812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" xsd:string +[Term] +id: CHEBI:43703 +name: beta-L-fructofuranose +namespace: chebi_ontology +alt_id: CHEBI:37726 +alt_id: CHEBI:43698 +def: "A L-fructofuranose with a beta-configuration at the anomeric position." [] +subset: 3_STAR +synonym: "BETA-L-FRUCTO-FURANOSE" RELATED [PDBeChem] +synonym: "beta-L-fructofuranose" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:1907321 {source="Beilstein"} +xref: PDBeChem:LFR +is_a: CHEBI:37725 ! L-fructofuranose +relationship: is_enantiomer_of CHEBI:28645 ! beta-D-fructofuranose +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RFSUNEUAIZKAJO-AZGQCCRYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O" xsd:string + [Term] id: CHEBI:43799 name: butan-1-amine @@ -120162,6 +122907,8 @@ xref: PMID:11363397 {source="Europe PMC"} xref: PMID:11363517 {source="Europe PMC"} xref: PMID:11996889 {source="Europe PMC"} xref: PMID:24202050 {source="Europe PMC"} +xref: PMID:38578027 {source="Europe PMC"} +xref: PMID:38609668 {source="Europe PMC"} xref: PMID:8568292 {source="Europe PMC"} xref: PMID:9140265 {source="Europe PMC"} xref: PMID:9278209 {source="Europe PMC"} @@ -120256,6 +123003,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "780.93850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "780.42961" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1" xsd:string +[Term] +id: CHEBI:45522 +name: O-phospho-L-serine residue +namespace: chebi_ontology +subset: 3_STAR +synonym: "PHOSPHOSERINE" RELATED [PDBeChem] +xref: PDBeChem:SEP +is_a: CHEBI:33708 ! amino-acid residue +relationship: is_conjugate_acid_of CHEBI:83421 ! O-phospho-L-serine(2-) residue +relationship: is_substituent_group_from CHEBI:15811 ! O-phospho-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO5P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "167.05724" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.99836" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=O)[C@H](COP(O)(=O)O)N*" xsd:string + [Term] id: CHEBI:45525 name: (R)-2-methylbutyric acid @@ -120642,6 +123405,7 @@ synonym: "5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-2-nonulopyranoson synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "5-N-ACETYL-BETA-D-NEURAMINIC ACID" RELATED [PDBeChem] synonym: "beta-Neu5Ac" RELATED [ChEBI] +synonym: "D-glycero-beta-D-galacto-2-nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-" RELATED [ChEBI] synonym: "WURCS=2.0/1,1,0/[Aad21122h-2b_2-6_5*NCC/3=O]/1/" RELATED [GlyTouCan] xref: Beilstein:8134650 {source="Beilstein"} xref: GlyGen:G76571JT @@ -122543,6 +125307,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "106.12040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCOCCO" xsd:string +[Term] +id: CHEBI:46811 +name: 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one +namespace: chebi_ontology +subset: 3_STAR +synonym: "2,6-dihydroxy-7,9-dihydro-8H-purin-8-one" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:1111913 {source="Beilstein"} +is_a: CHEBI:27226 ! uric acid +relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione +relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.11042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.02834" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1nc(O)c2[nH]c(=O)[nH]c2n1" xsd:string + [Term] id: CHEBI:46812 name: 1,3-oxazoles @@ -122550,6 +125335,49 @@ namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:35790 ! oxazole +[Term] +id: CHEBI:46814 +name: 9H-purine-2,6,8-triol +namespace: chebi_ontology +subset: 3_STAR +synonym: "9H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:882687 {source="Beilstein"} +is_a: CHEBI:27226 ! uric acid +relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione +relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one +relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.11042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.02834" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1nc(O)c2nc(O)[nH]c2n1" xsd:string + +[Term] +id: CHEBI:46817 +name: 7H-purine-2,6,8-triol +namespace: chebi_ontology +subset: 3_STAR +synonym: "7H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:882682 {source="Beilstein"} +is_a: CHEBI:27226 ! uric acid +relationship: is_conjugate_acid_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide +relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione +relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one +relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.11042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.02834" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1nc(O)c2[nH]c(O)nc2n1" xsd:string + [Term] id: CHEBI:46818 name: urate anion @@ -122570,6 +125398,141 @@ is_a: CHEBI:24868 ! organic salt relationship: has_functional_parent CHEBI:27226 ! uric acid relationship: has_part CHEBI:46818 ! urate anion +[Term] +id: CHEBI:46820 +name: 2,6,8-trihydroxypurin-7-ide +namespace: chebi_ontology +subset: 3_STAR +synonym: "2,6,8-trihydroxypurin-7-ide" EXACT IUPAC_NAME [IUPAC] +xref: Gmelin:2040247 {source="Gmelin"} +is_a: CHEBI:30848 ! urate(1-) +relationship: is_conjugate_acid_of CHEBI:46826 ! 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide +relationship: is_conjugate_base_of CHEBI:46817 ! 7H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46821 ! 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate +relationship: is_tautomer_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate +relationship: is_tautomer_of CHEBI:46824 ! 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H3N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JBAXIWFWDDYCFY-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "167.10248" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.02106" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1nc(O)c2[n-]c(O)nc2n1" xsd:string + +[Term] +id: CHEBI:46821 +name: 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate +namespace: chebi_ontology +subset: 3_STAR +synonym: "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:7814420 {source="Beilstein"} +xref: Gmelin:1484534 {source="Gmelin"} +is_a: CHEBI:30848 ! urate(1-) +relationship: is_tautomer_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide +relationship: is_tautomer_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate +relationship: is_tautomer_of CHEBI:46824 ! 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H3N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "167.10248" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.02106" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" xsd:string + +[Term] +id: CHEBI:46822 +name: 2,8-dihydroxy-1H-purin-6-olate +namespace: chebi_ontology +subset: 3_STAR +synonym: "2,8-dihydroxy-1H-purin-6-olate" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:8628306 {source="Beilstein"} +is_a: CHEBI:30848 ! urate(1-) +relationship: is_conjugate_base_of CHEBI:46823 ! 1H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide +relationship: is_tautomer_of CHEBI:46821 ! 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate +relationship: is_tautomer_of CHEBI:46824 ! 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H3N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "167.10248" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.02106" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1nc2nc(O)[nH]c([O-])c2n1" xsd:string + +[Term] +id: CHEBI:46823 +name: 1H-purine-2,6,8-triol +namespace: chebi_ontology +subset: 3_STAR +synonym: "1H-purine-2,6,8-triol" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:8620579 {source="Beilstein"} +is_a: CHEBI:27226 ! uric acid +relationship: is_conjugate_acid_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate +relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione +relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one +relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:49051 ! 5,7-dihydro-1H-purine-2,6,8(9H)-trione +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.11042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.02834" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1nc2nc(O)[nH]c(O)c2n1" xsd:string + +[Term] +id: CHEBI:46824 +name: 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate +namespace: chebi_ontology +subset: 3_STAR +synonym: "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:5048655 {source="Beilstein"} +is_a: CHEBI:30848 ! urate(1-) +relationship: is_tautomer_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide +relationship: is_tautomer_of CHEBI:46821 ! 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate +relationship: is_tautomer_of CHEBI:46822 ! 2,8-dihydroxy-1H-purin-6-olate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H3N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "167.10248" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.02106" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" xsd:string + +[Term] +id: CHEBI:46825 +name: 6-oxo-6,7-dihydro-1H-purine-2,8-diolate +namespace: chebi_ontology +subset: 3_STAR +synonym: "6-oxo-6,7-dihydro-1H-purine-2,8-diolate" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:27216 ! urate(2-) +relationship: is_tautomer_of CHEBI:46826 ! 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H2N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "166.09454" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.01379" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1" xsd:string + +[Term] +id: CHEBI:46826 +name: 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide +namespace: chebi_ontology +subset: 3_STAR +synonym: "2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:27216 ! urate(2-) +relationship: is_conjugate_base_of CHEBI:46820 ! 2,6,8-trihydroxypurin-7-ide +relationship: is_tautomer_of CHEBI:46825 ! 6-oxo-6,7-dihydro-1H-purine-2,8-diolate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H2N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEHOTFFKMJEONL-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "166.09454" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.01379" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1" xsd:string + [Term] id: CHEBI:46842 name: sarcosinium @@ -122650,6 +125613,33 @@ synonym: "N-(2-hydroxyethyl)piperazines" RELATED [ChEBI] is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:46845 ! N-alkylpiperazine +[Term] +id: CHEBI:46858 +name: L-tyrosine residue +namespace: chebi_ontology +alt_id: CHEBI:29975 +alt_id: CHEBI:46207 +subset: 3_STAR +synonym: "L-tyrosine" RELATED [RESID] +synonym: "L-tyrosine acid residue" RELATED [JCBN] +synonym: "L-tyrosine residue" EXACT [UniProt] +synonym: "L-tyrosine residue" EXACT [JCBN] +synonym: "L-tyrosyl" RELATED [ChEBI] +synonym: "Tyr" RELATED [JCBN] +synonym: "Y" RELATED [JCBN] +xref: PDBeChem:TYR_LL +xref: RESID:AA0019 +is_a: CHEBI:32789 ! tyrosine residue +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_enantiomer_of CHEBI:29976 ! D-tyrosine residue +relationship: is_substituent_group_from CHEBI:17895 ! L-tyrosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "163.17330" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.06333" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)[C@@H](N*)CC=1C=CC(=CC1)O" xsd:string + [Term] id: CHEBI:46867 name: indolyl carboxylic acid @@ -125722,6 +128712,29 @@ synonym: "bacteriocins" RELATED [ChEBI] xref: CAS:11047-01-1 {source="ChemIDplus"} is_a: CHEBI:25903 ! peptide antibiotic +[Term] +id: CHEBI:48097 +name: D-glutamine residue +namespace: chebi_ontology +alt_id: CHEBI:30012 +alt_id: CHEBI:41984 +subset: 3_STAR +synonym: "-D-Gln-" RELATED [JCBN] +synonym: "D-Gln" RELATED [JCBN] +synonym: "D-GLUTAMINE" RELATED [PDBeChem] +synonym: "D-glutamine residue" EXACT [JCBN] +synonym: "D-glutaminyl" RELATED [ChEBI] +synonym: "DGln" RELATED [JCBN] +xref: PDBeChem:DGN +is_a: CHEBI:32677 ! glutamine residue +relationship: is_enantiomer_of CHEBI:30011 ! L-glutamine residue +relationship: is_substituent_group_from CHEBI:17061 ! D-glutamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8N2O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "128.12930" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.05858" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)[C@H](N*)CCC(=O)N" xsd:string + [Term] id: CHEBI:48107 name: nitric acid @@ -126020,6 +129033,7 @@ xref: Wikipedia:Trichlorofluoromethane is_a: CHEBI:134024 ! chlorofluorocarbon is_a: CHEBI:39279 ! halomethane relationship: has_role CHEBI:197449 ! NMR solvent +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -126779,6 +129793,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "110.178" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.01902" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C(=CC=CC1)S" xsd:string +[Term] +id: CHEBI:48517 +name: 7H-xanthine +namespace: chebi_ontology +def: "An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated." [] +subset: 3_STAR +synonym: "3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC] +synonym: "Xanthine" RELATED [KEGG_COMPOUND] +xref: Beilstein:8733 {source="Beilstein"} +xref: BPDB:2153 +xref: CAS:69-89-6 {source="KEGG COMPOUND"} +xref: CAS:69-89-6 {source="ChemIDplus"} +xref: DrugBank:DB02134 +xref: Gmelin:142613 {source="Gmelin"} +xref: HMDB:HMDB0000292 +xref: KEGG:C00385 +xref: KNApSAcK:C00019660 +xref: MetaCyc:XANTHINE +xref: PDBeChem:XAN +xref: PMID:22770225 {source="Europe PMC"} +xref: Reaxys:8733 {source="Reaxys"} +xref: Wikipedia:Xanthine +is_a: CHEBI:15318 ! xanthine +relationship: is_tautomer_of CHEBI:17712 ! 9H-xanthine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LRFVTYWOQMYALW-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "152.11102" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.03343" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]c2nc[nH]c2c(=O)[nH]1" xsd:string + [Term] id: CHEBI:48535 name: aryloxypyrimidine @@ -127829,6 +130875,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "276.13518" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "276.02463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" xsd:string +[Term] +id: CHEBI:48932 +name: L-glyceraldehyde 3-phosphate +namespace: chebi_ontology +subset: 3_STAR +synonym: "(2S)-2-hydroxy-3-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:1725006 {source="Beilstein"} +is_a: CHEBI:17138 ! glyceraldehyde 3-phosphate +relationship: has_functional_parent CHEBI:27975 ! L-glyceraldehyde +relationship: is_enantiomer_of CHEBI:29052 ! D-glyceraldehyde 3-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXJXRIRHZLFYRP-GSVOUGTGSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "170.05784" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.99802" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)[C@@H](O)COP(O)(O)=O" xsd:string + [Term] id: CHEBI:48935 name: (E)-roxithromycin @@ -128410,6 +131474,46 @@ synonym: "1,3-lactones" RELATED [ChEBI] synonym: "beta-lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone +[Term] +id: CHEBI:49051 +name: 5,7-dihydro-1H-purine-2,6,8(9H)-trione +namespace: chebi_ontology +subset: 3_STAR +synonym: "5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:27226 ! uric acid +relationship: is_tautomer_of CHEBI:17775 ! 7,9-dihydro-1H-purine-2,6,8(3H)-trione +relationship: is_tautomer_of CHEBI:46811 ! 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one +relationship: is_tautomer_of CHEBI:46814 ! 9H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46817 ! 7H-purine-2,6,8-triol +relationship: is_tautomer_of CHEBI:46823 ! 1H-purine-2,6,8-triol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4N4O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLMXEVHMXUCFEP-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.11042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.02834" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1NC2C(=O)NC(=O)N=C2N1" xsd:string + +[Term] +id: CHEBI:49072 +name: (R)-2,3-dihydroxy-3-methylbutanoate +namespace: chebi_ontology +subset: 3_STAR +synonym: "(2R)-2,3-dihydroxy-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(2R)-2,3-dihydroxy-3-methylbutanoate" RELATED [UniProt] +synonym: "(R)-2,3-Dihydroxy-isovalerate" RELATED [KEGG_COMPOUND] +xref: KEGG:C04272 +is_a: CHEBI:11424 ! 2,3-dihydroxy-3-methylbutanoate +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: is_conjugate_base_of CHEBI:15684 ! (R)-2,3-dihydroxy-3-methylbutanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JTEYKUFKXGDTEU-VKHMYHEASA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "133.12256" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05063" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(O)[C@@H](O)C([O-])=O" xsd:string + [Term] id: CHEBI:49073 name: beta-propiolactone @@ -129980,6 +133084,18 @@ is_a: CHEBI:50860 ! organic molecular entity relationship: has_parent_hydride CHEBI:16134 ! ammonia relationship: has_role CHEBI:39142 ! Bronsted base +[Term] +id: CHEBI:50048 +name: phenylethylamine +namespace: chebi_ontology +subset: 3_STAR +synonym: "phenylethanamine" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:32877 ! primary amine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "121.180" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.08915" xsd:string + [Term] id: CHEBI:50073 name: p-menthadiene @@ -131385,6 +134501,33 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "45.06050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.03404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C)*" xsd:string +[Term] +id: CHEBI:50342 +name: L-proline residue +namespace: chebi_ontology +alt_id: CHEBI:30017 +alt_id: CHEBI:45273 +subset: 3_STAR +synonym: "-Pro-" RELATED [JCBN] +synonym: "L-proline" RELATED [RESID] +synonym: "L-proline residue" EXACT [JCBN] +synonym: "L-proline residue" EXACT [UniProt] +synonym: "L-prolyl" RELATED [ChEBI] +synonym: "P" RELATED [JCBN] +synonym: "Pro" RELATED [JCBN] +xref: PDBeChem:PRO_LL +xref: RESID:AA0015 +is_a: CHEBI:32874 ! proline residue +is_a: CHEBI:33700 ! proteinogenic amino-acid residue +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_enantiomer_of CHEBI:30018 ! D-proline residue +relationship: is_substituent_group_from CHEBI:17203 ! L-proline +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "97.11520" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.05276" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)[C@@H]1CCCN1*" xsd:string + [Term] id: CHEBI:50344 name: avermectin @@ -134779,6 +137922,7 @@ xref: PMID:24060903 {source="Europe PMC"} xref: Reaxys:1236623 {source="Reaxys"} xref: Wikipedia:Fluorobenzene is_a: CHEBI:83575 ! monofluorobenzenes +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" xsd:string @@ -139442,6 +142586,61 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "494.00400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "493.14382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" xsd:string +[Term] +id: CHEBI:5445 +name: glyceraldehyde +namespace: chebi_ontology +alt_id: CHEBI:24343 +alt_id: CHEBI:387614 +def: "An aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing." [] +subset: 3_STAR +synonym: "(+-)-glyceraldehyde" RELATED [ChemIDplus] +synonym: "2,3-Dihydroxypropanal" RELATED [KEGG_COMPOUND] +synonym: "2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC] +synonym: "2,3-Dihydroxypropionaldehyde" RELATED [KEGG_COMPOUND] +synonym: "Aldotriose" RELATED [KEGG_COMPOUND] +synonym: "alpha,beta-dihydroxypropionaldehyde" RELATED [ChemIDplus] +synonym: "DL-glyceraldehyde" RELATED [ChemIDplus] +synonym: "gliceraldehido" RELATED [ChEBI] +synonym: "Glyceraldehyd" RELATED [ChEBI] +synonym: "Glyceraldehyde" EXACT [KEGG_COMPOUND] +synonym: "glyceraldehyde" EXACT [ChEBI] +synonym: "glyceraldehyde" EXACT [UniProt] +synonym: "glyceric aldehyde" RELATED [ChemIDplus] +synonym: "Glycerinaldehyd" RELATED [ChEBI] +synonym: "glycerinaldehyde" RELATED [ChemIDplus] +synonym: "glycerinformal" RELATED [ChemIDplus] +synonym: "Glycerose" RELATED [KEGG_COMPOUND] +synonym: "glycerose" RELATED [ChEBI] +synonym: "Glyzerinaldehyd" RELATED [ChEBI] +xref: Beilstein:635844 {source="Beilstein"} +xref: CAS:367-47-5 {source="NIST Chemistry WebBook"} +xref: CAS:56-82-6 {source="ChemIDplus"} +xref: DrugBank:DB02536 +xref: Gmelin:164389 {source="Gmelin"} +xref: HMDB:HMDB0001051 +xref: KEGG:C02154 +xref: KNApSAcK:C00007413 +xref: MetaCyc:CPD0-1551 +xref: PMID:18087047 {source="ChEMBL"} +xref: PMID:18256486 {source="Europe PMC"} +xref: PMID:18791692 {source="Europe PMC"} +xref: PMID:20371493 {source="Europe PMC"} +xref: PMID:21707087 {source="Europe PMC"} +xref: PMID:23543734 {source="Europe PMC"} +xref: PMID:9506998 {source="Europe PMC"} +xref: Reaxys:635844 {source="Reaxys"} +xref: Wikipedia:Glyceraldehyde +is_a: CHEBI:33914 ! aldotriose +relationship: has_role CHEBI:78675 ! fundamental metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNQZXJOMYWMBOU-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C(O)CO" xsd:string + [Term] id: CHEBI:545959 name: homovanillic acid @@ -140694,6 +143893,7 @@ subset: 3_STAR synonym: "echinocandins" RELATED [ChEBI] is_a: CHEBI:46895 ! lipopeptide is_a: CHEBI:86478 ! antibiotic antifungal agent +relationship: has_role CHEBI:230471 ! EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitor [Term] id: CHEBI:57262 @@ -140794,6 +143994,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "268.31220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.15354" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O" xsd:string +[Term] +id: CHEBI:57292 +name: succinyl-CoA(5-) +namespace: chebi_ontology +def: "An acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups." [] +subset: 3_STAR +synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}" EXACT IUPAC_NAME [IUPAC] +synonym: "S-(3-carboxy-propionyl)-CoA(5-)" RELATED [ChEBI] +synonym: "S-(hydrogen succinyl)CoA(5-)" RELATED [ChEBI] +synonym: "succinyl-CoA" RELATED [UniProt] +synonym: "succinyl-CoA pentaanion" RELATED [ChEBI] +synonym: "succinyl-coenzyme A(5-)" RELATED [ChEBI] +is_a: CHEBI:133241 ! omega-carboxyacyl-CoA(5-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:15380 ! succinyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H35N7O19P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VNOYUJKHFWYWIR-ITIYDSSPSA-I" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "862.56700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "862.09487" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O" xsd:string + [Term] id: CHEBI:57295 name: (-)-ephedrinium @@ -140878,6 +144102,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "560.64230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "560.24345" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O" xsd:string +[Term] +id: CHEBI:57327 +name: (S)-methylmalonyl-CoA(5-) +namespace: chebi_ontology +def: "Pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." [] +subset: 3_STAR +synonym: "(S)-methylmalonyl-CoA" RELATED [UniProt] +is_a: CHEBI:58946 ! acyl-CoA oxoanion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:15466 ! (S)-methylmalonyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H35N7O19P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZFOKIKEPGUZEN-IBNUZSNCSA-I" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "862.56700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "862.09487" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" xsd:string + [Term] id: CHEBI:57378 name: glutaryl-CoA(5-) @@ -140901,6 +144143,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "876.59400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "876.11052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O" xsd:string +[Term] +id: CHEBI:57379 +name: palmitoyl-CoA(4-) +namespace: chebi_ontology +def: "A saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion." [] +subset: 3_STAR +synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "hexadecanoyl-CoA" RELATED [UniProt] +is_a: CHEBI:65111 ! 3-substituted propionyl-CoA(4-) +is_a: CHEBI:77332 ! saturated fatty acyl-CoA(4-) +is_a: CHEBI:83139 ! long-chain fatty acyl-CoA(4-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:15525 ! palmitoyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H62N7O17P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNBKLUUYKPBKDU-BBECNAHFSA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1001.914" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1001.31577" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O" xsd:string + [Term] id: CHEBI:57384 name: malonyl-CoA(5-) @@ -140921,6 +144185,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "848.54100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "848.07922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O" xsd:string +[Term] +id: CHEBI:57392 +name: propionyl-CoA(4-) +namespace: chebi_ontology +def: "Tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions." [] +subset: 3_STAR +synonym: "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "propanoyl-CoA" RELATED [UniProt] +synonym: "propanoyl-CoA tetraanion" RELATED [ChEBI] +synonym: "propanoyl-Coenzyme A(4-)" RELATED [ChEBI] +xref: MetaCyc:PROPIONYL-COA +is_a: CHEBI:137040 ! short chain fatty acyl-CoA(4-) +is_a: CHEBI:58342 ! acyl-CoA(4-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:15539 ! propionyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H36N7O17P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAQREVBBADEHPA-IEXPHMLFSA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "819.56600" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "819.11232" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" xsd:string + [Term] id: CHEBI:57404 name: prostaglandin F2alpha(1-) @@ -141198,6 +144486,28 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "197.18790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.06881" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O" xsd:string +[Term] +id: CHEBI:57524 +name: O-phosphonato-L-serine(2-) +namespace: chebi_ontology +def: "An O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine." [] +subset: 3_STAR +synonym: "(2S)-2-ammonio-3-(phosphonatooxy)propanoate" RELATED [ChEBI] +synonym: "(2S)-2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "O-phospho-L-serine" RELATED [UniProt] +is_a: CHEBI:67032 ! O-phosphonatooxyserine(2-) +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:15811 ! O-phospho-L-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZQFBWGGLXLEPQ-REOHCLBHSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.05660" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.99437" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:57533 name: geranylgeranyl diphosphate(3-) @@ -141409,6 +144719,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "62.09100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.06004" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCO" xsd:string +[Term] +id: CHEBI:57604 +name: 3-phosphonato-D-glyceroyl phosphate(4-) +namespace: chebi_ontology +def: "Tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups." [] +subset: 3_STAR +synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(phosphate)" EXACT IUPAC_NAME [IUPAC] +synonym: "(2R)-3-phospho-glyceroyl phosphate" RELATED [UniProt] +synonym: "3-phosphonato-D-glyceroyl phosphate tetraanion" RELATED [ChEBI] +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16001 ! 3-phospho-D-glyceroyl dihydrogen phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O10P2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LJQLQCAXBUHEAZ-UWTATZPHSA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "262.00540" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.92797" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O" xsd:string + [Term] id: CHEBI:57606 name: 5-oxoprolinate @@ -141527,6 +144858,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "534.25990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "534.02990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O" xsd:string +[Term] +id: CHEBI:57634 +name: beta-D-fructofuranose 6-phosphate(2-) +namespace: chebi_ontology +def: "An organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups." [] +subset: 3_STAR +synonym: "6-O-phosphonato-beta-D-fructofuranose" RELATED [IUPAC] +synonym: "beta-D-fructofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "beta-D-fructofuranose 6-phosphate dianion" RELATED [ChEBI] +synonym: "beta-D-fructose 6-phosphate" RELATED [UniProt] +xref: Beilstein:6422468 {source="Beilstein"} +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_functional_parent CHEBI:28645 ! beta-D-fructofuranose +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: is_conjugate_base_of CHEBI:16084 ! beta-D-fructofuranose 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BGWGXPAPYGQALX-ARQDHWQXSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.11990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.01407" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:57643 name: 1,2-diacyl-sn-glycero-3-phosphocholine @@ -141755,6 +145109,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "204.22520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O" xsd:string +[Term] +id: CHEBI:57720 +name: alpha-D-ribose 1-phosphate(2-) +namespace: chebi_ontology +def: "Dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "1-O-phosphonato-alpha-D-ribofuranose" RELATED [ChEBI] +synonym: "alpha-D-ribofuranose 1-phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha-D-ribose 1-phosphate" RELATED [UniProt] +synonym: "alpha-D-ribose 1-phosphate dianion" RELATED [ChEBI] +xref: Beilstein:6893776 {source="Beilstein"} +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16300 ! alpha-D-ribose 1-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O8P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YXJDFQJKERBOBM-TXICZTDVSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "228.09390" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.00350" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:57724 name: dCTP(3-) @@ -141982,6 +145359,29 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@H]([NH3+])C([O-])=O" xsd:string +[Term] +id: CHEBI:57774 +name: 2-acetyllactate +namespace: chebi_ontology +def: "The conjugate base of 2-acetyllactic acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2-acetolactate" RELATED [UniProt] +synonym: "2-acetyllactate anion" RELATED [ChEBI] +synonym: "2-acetyllactate(1-)" RELATED [ChEBI] +synonym: "2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:7089436 {source="Beilstein"} +is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: is_conjugate_base_of CHEBI:16444 ! 2-acetyllactic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NMDWGEGFJUBKLB-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "131.10670" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.03498" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)C(C)(O)C([O-])=O" xsd:string + [Term] id: CHEBI:5778 name: hydrochlorothiazide @@ -142175,6 +145575,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "149.21100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.05105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCC[C@H]([NH3+])C([O-])=O" xsd:string +[Term] +id: CHEBI:57845 +name: preuroporphyrinogen(8-) +namespace: chebi_ontology +def: "Octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "3,8,13,18-tetrakis(carboxylatomethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "hydroxymethylbilane" RELATED [UniProt] +synonym: "preuroporphyrinogen octaanion" RELATED [ChEBI] +is_a: CHEBI:59252 ! linear tetrapyrrole anion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:16645 ! preuroporphyrinogen +property_value: http://purl.obolibrary.org/obo/chebi/charge "-8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H38N4O17" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WDFJYRZCZIUBPR-UHFFFAOYSA-F" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "846.74630" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "846.22758" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O" xsd:string + [Term] id: CHEBI:57847 name: UDP-N-acetyl-D-galactosamine(2-) @@ -142332,7 +145753,6 @@ def: "The ammonium betaine of a 2-acyl-sn-glycero-3-phosphocholine arising from subset: 3_STAR synonym: "2-acyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI] synonym: "a 2-acyl-sn-glycero-3-phosphocholine" RELATED [UniProt] -is_a: CHEBI:11502 ! 2-acylglycerophosphocholine is_a: CHEBI:35284 ! ammonium betaine is_a: CHEBI:78192 ! 1-lysophosphatidylcholine is_a: CHEBI:84465 ! acyl-sn-glycero-3-phosphocholine @@ -142766,9 +146186,9 @@ name: bilirubin(2-) namespace: chebi_ontology def: "A dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3." [] subset: 3_STAR +synonym: "(4Z,15Z)-bilirubin IXalpha" RELATED [UniProt] synonym: "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoate" RELATED [ChEBI] synonym: "bilirubin dianion" RELATED [ChEBI] -synonym: "bilirubin IXalpha" RELATED [UniProt] xref: Beilstein:4083310 {source="Beilstein"} is_a: CHEBI:28965 ! dicarboxylic acid dianion is_a: CHEBI:59252 ! linear tetrapyrrole anion @@ -142869,6 +146289,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "580.642" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "580.23328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(/C=C/2\\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\\N=C(/C=C/4\\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C" xsd:string +[Term] +id: CHEBI:57998 +name: 3-phosphoglycerate(3-) +namespace: chebi_ontology +alt_id: CHEBI:88352 +def: "Trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "3-phosphoglycerate" RELATED [UniProt] +is_a: CHEBI:132960 ! 3-phosphoglycerate +is_a: CHEBI:61304 ! phosphoglycerate +relationship: is_conjugate_base_of CHEBI:17050 ! 3-phosphoglyceric acid +relationship: is_conjugate_base_of CHEBI:88005 ! 3-phosphoglycerate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSJPPGNTCRNQQC-UHFFFAOYSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.034" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.97111" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(COP(=O)([O-])[O-])O)([O-])=O" xsd:string + [Term] id: CHEBI:58000 name: D-glutamine zwitterion @@ -142972,6 +146412,31 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "154.18640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CC(O)c1ccc(O)cc1" xsd:string +[Term] +id: CHEBI:58027 +name: glyceraldehyde 3-phosphate(2-) +namespace: chebi_ontology +def: "An organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2-hydroxy-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "glyceraldehyde 3-phosphate" RELATED [UniProt] +synonym: "glyceraldehyde 3-phosphate" RELATED [ChEBI] +synonym: "glyceraldehyde 3-phosphate dianion" RELATED [ChEBI] +xref: MetaCyc:CPD0-2032 +xref: PMID:16697986 {source="Europe PMC"} +xref: Reaxys:1876301 {source="Reaxys"} +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17138 ! glyceraldehyde 3-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXJXRIRHZLFYRP-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.04200" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.98347" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C(O)COP([O-])([O-])=O" xsd:string + [Term] id: CHEBI:58040 name: dimethylaminium @@ -143675,6 +147140,53 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "401.13740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.98037" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string +[Term] +id: CHEBI:58225 +name: alpha-D-glucose 6-phosphate(2-) +namespace: chebi_ontology +def: "A D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3." [] +subset: 3_STAR +synonym: "6-O-phosphonato-alpha-D-glucopyranose" RELATED [IUPAC] +synonym: "alpha-D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "alpha-D-glucose 6-phosphate" RELATED [ChEBI] +synonym: "alpha-D-glucose 6-phosphate" RELATED [UniProt] +synonym: "alpha-D-glucose 6-phosphate dianion" RELATED [ChEBI] +xref: PMID:16697986 {source="Europe PMC"} +xref: Reaxys:7519041 {source="Reaxys"} +is_a: CHEBI:61548 ! D-glucopyranose 6-phosphate(2-) +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: is_conjugate_base_of CHEBI:17665 ! alpha-D-glucose 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBSCHQHZLSJFNQ-DVKNGEFBSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.11990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.01407" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string + +[Term] +id: CHEBI:58228 +name: carbamoyl phosphate(2-) +namespace: chebi_ontology +def: "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3." [] +subset: 3_STAR +synonym: "carbamoyl phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "carbamoyl phosphate" RELATED [UniProt] +synonym: "carbamoyl phosphate dianion" RELATED [ChEBI] +xref: CAS:63082-13-3 {source="Reaxys"} +xref: Reaxys:3944499 {source="Reaxys"} +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17672 ! carbamoyl phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NO5P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFQKYPRQEYGKAF-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "139.00400" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.96816" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)OP([O-])([O-])=O" xsd:string + [Term] id: CHEBI:58231 name: CTP(3-) @@ -143753,6 +147265,54 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "99.08800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(O)no1" xsd:string +[Term] +id: CHEBI:58272 +name: 3-phosphonato-D-glycerate(3-) +namespace: chebi_ontology +def: "An organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(2R)-2-hydroxy-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(2R)-3-phosphoglycerate" RELATED [UniProt] +synonym: "3-phosphonato-D-glycerate" RELATED [ChEBI] +synonym: "3-phosphonato-D-glycerate trianion" RELATED [ChEBI] +xref: MetaCyc:G3P +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_role CHEBI:77746 ! human metabolite +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: is_conjugate_base_of CHEBI:17794 ! 3-phospho-D-glyceric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSJPPGNTCRNQQC-UWTATZPHSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.03340" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.96946" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H](COP([O-])([O-])=O)C([O-])=O" xsd:string + +[Term] +id: CHEBI:58289 +name: 2-phosphonato-D-glycerate(3-) +namespace: chebi_ontology +def: "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(2R)-2-phosphoglycerate" RELATED [UniProt] +synonym: "(2R)-3-hydroxy-2-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "2-phosphonato-D-glycerate" RELATED [ChEBI] +synonym: "2-phosphonato-D-glycerate trianion" RELATED [ChEBI] +xref: MetaCyc:2-PG +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:17835 ! 2-phospho-D-glyceric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GXIURPTVHJPJLF-UWTATZPHSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.03340" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.97111" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@@H](OP([O-])([O-])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:58297 name: glutathione disulfide(2-) @@ -144439,6 +147999,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "336.19640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "336.04820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N" xsd:string +[Term] +id: CHEBI:58476 +name: (2S)-2-hydroxy-2-methyl-3-oxobutanoate +namespace: chebi_ontology +def: "conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid." [] +subset: 3_STAR +synonym: "(2S)-2-acetolactate" RELATED [UniProt] +synonym: "(2S)-2-hydroxy-2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC] +xref: Beilstein:3604088 {source="Beilstein"} +is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion +relationship: is_conjugate_base_of CHEBI:18409 ! (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NMDWGEGFJUBKLB-YFKPBYRVSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "131.10670" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.03498" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)[C@](C)(O)C([O-])=O" xsd:string + [Term] id: CHEBI:58496 name: N-acetyl-D-amino acid anion @@ -144749,6 +148328,44 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "261.08600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02482" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCCNP1(=O)OCCCN1CCCl" xsd:string +[Term] +id: CHEBI:58667 +name: (R)-1-pyrroline-5-carboxylate +namespace: chebi_ontology +def: "A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid." [] +subset: 3_STAR +synonym: "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylate" EXACT IUPAC_NAME [IUPAC] +synonym: "(R)-1-pyrroline-5-carboxylate" EXACT [UniProt] +is_a: CHEBI:15893 ! 1-pyrroline-5-carboxylate +relationship: is_conjugate_base_of CHEBI:36750 ! (R)-1-pyrroline-5-carboxylic acid +relationship: is_enantiomer_of CHEBI:17388 ! (S)-1-pyrroline-5-carboxylate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAKNKKXGALPNW-SCSAIBSYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "112.10720" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.04040" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)[C@H]1CCC=N1" xsd:string + +[Term] +id: CHEBI:58680 +name: O-phosphonatooxy-D-serine(2-) +namespace: chebi_ontology +def: "An O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine." [] +subset: 3_STAR +synonym: "(2R)-2-azaniumyl-3-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "O-phospho-D-serine" RELATED [UniProt] +is_a: CHEBI:67032 ! O-phosphonatooxyserine(2-) +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:37713 ! O-phospho-D-serine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZQFBWGGLXLEPQ-UWTATZPHSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.05660" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.99327" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O" xsd:string + [Term] id: CHEBI:5870 name: imidacloprid @@ -145026,7 +148643,7 @@ is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:50981 ! secondary aliphatic amine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4NR2" xsd:string -property_value: http://purl.obolibrary.org/obo/chebi/mass "30.04920" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "30.049" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.03437" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C[NH2+][*]" xsd:string @@ -145116,12 +148733,19 @@ is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:58942 -name: amino-acid cation residue +name: cationic amino-acid residue namespace: chebi_ontology def: "An amino-acid residue protonated on nitrogen." [] subset: 3_STAR +synonym: "amino acid cation residue" RELATED [ChEBI] +synonym: "amino acid cation residues" RELATED [ChEBI] +synonym: "amino-acid cation residue" RELATED [ChEBI] synonym: "amino-acid cation residues" RELATED [ChEBI] +synonym: "cationic amino acid residue" RELATED [ChEBI] +synonym: "cationic amino acid residues" RELATED [ChEBI] +synonym: "cationic amino-acid residues" RELATED [ChEBI] is_a: CHEBI:64769 ! organic cationic group +relationship: is_conjugate_acid_of CHEBI:33708 ! amino-acid residue [Term] id: CHEBI:58943 @@ -145130,7 +148754,7 @@ namespace: chebi_ontology def: "An amino-acid cation residue in which the site of protonation is on the alpha-amino nitrogen." [] subset: 3_STAR synonym: "alpha-amino-acid cation residues" RELATED [ChEBI] -is_a: CHEBI:58942 ! amino-acid cation residue +is_a: CHEBI:58942 ! cationic amino-acid residue [Term] id: CHEBI:58944 @@ -146794,6 +150418,26 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(O)(O*)*" xsd:string +[Term] +id: CHEBI:59776 +name: D-glyceraldehyde 3-phosphate(2-) +namespace: chebi_ontology +def: "Dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate." [] +subset: 3_STAR +synonym: "(2R)-2-hydroxy-3-oxopropyl phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "D-glyceraldehyde 3-phosphate" RELATED [UniProt] +synonym: "D-glyceraldehyde 3-phosphate dianion" RELATED [ChEBI] +xref: Beilstein:6139851 {source="Beilstein"} +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: is_conjugate_base_of CHEBI:29052 ! D-glyceraldehyde 3-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXJXRIRHZLFYRP-VKHMYHEASA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "168.04200" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.98347" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)[C@H](O)COP([O-])([O-])=O" xsd:string + [Term] id: CHEBI:59777 name: ketal @@ -147238,6 +150882,41 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "154.18640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCc1ccc(O)c(O)c1" xsd:string +[Term] +id: CHEBI:59916 +name: methylmalonyl-CoA(5-) +namespace: chebi_ontology +def: "Pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]" EXACT IUPAC_NAME [IUPAC] +synonym: "methylmalonyl-CoA" RELATED [UniProt] +synonym: "methylmalonyl-CoA pentaanion" RELATED [ChEBI] +is_a: CHEBI:58946 ! acyl-CoA oxoanion +relationship: is_conjugate_base_of CHEBI:16625 ! methylmalonyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-5" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H35N7O19P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZFOKIKEPGUZEN-FBMOWMAESA-I" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "862.56700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "862.09487" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12" xsd:string + +[Term] +id: CHEBI:59918 +name: acyl monophosphate(2-) +namespace: chebi_ontology +def: "The dianion of an acyl monophosphate compound arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] +subset: 3_STAR +synonym: "acyl monophosphate dianion" RELATED [ChEBI] +synonym: "an acyl phosphate" RELATED [UniProt] +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: is_conjugate_base_of CHEBI:60199 ! acyl monophosphate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CO5PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "122.98150" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.94833" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)OC([*])=O" xsd:string + [Term] id: CHEBI:59997 name: EC 1.14.18.1 (tyrosinase) inhibitor @@ -147688,6 +151367,21 @@ subset: 3_STAR synonym: "peptide cations" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation +[Term] +id: CHEBI:60199 +name: acyl monophosphate(1-) +namespace: chebi_ontology +def: "The monoanion of an acyl monophosphate compound arising from deprotonation of one of the phosphate OH groups." [] +subset: 3_STAR +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: is_conjugate_acid_of CHEBI:59918 ! acyl monophosphate(2-) +relationship: is_conjugate_base_of CHEBI:16826 ! acyl monophosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO5PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "123.98940" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.95616" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP([O-])(=O)OC([*])=O" xsd:string + [Term] id: CHEBI:60240 name: divalent metal cation @@ -148535,6 +152229,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "279.33150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "279.14706" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C" xsd:string +[Term] +id: CHEBI:60615 +name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn residue +namespace: chebi_ontology +def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched hexasaccharide consisting of three D-mannosyl residues and three N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] +subset: 3_STAR +synonym: "(GlcNAc)3 (Man)3 (Asn)1" RELATED [KEGG_GLYCAN] +synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC] +synonym: "N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [UniProt] +xref: KEGG:G00014 +is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue +relationship: has_role CHEBI:75771 ! mouse metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H75N5O32" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1210.10200" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1209.43952" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)NC(C[C@@H](C(=O)*)N*)=O)NC(C)=O)O)NC(C)=O)O)O" xsd:string + [Term] id: CHEBI:60643 name: NMDA receptor antagonist @@ -148586,6 +152298,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "118.13110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(O)C(O)=O" xsd:string +[Term] +id: CHEBI:60651 +name: N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc\}-Asn residue +namespace: chebi_ontology +def: "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched heptasaccharide consisting of three D-mannosyl residues and four N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom." [] +subset: 3_STAR +synonym: "(GlcNAc)4 (Man)3 (Asn)1" RELATED [KEGG_GLYCAN] +synonym: "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue" EXACT IUPAC_NAME [IUPAC] +synonym: "N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc}-L-Asn residue" RELATED [UniProt] +xref: KEGG:G00015 +xref: PMID:32766577 {source="Europe PMC"} +is_a: CHEBI:59108 ! N(4)-glycosylated L-asparagine residue +relationship: has_part CHEBI:63488 ! beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc-yl group +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C54H88N6O37" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1413.29450" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1412.51889" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)NC(C[C@@H](C(=O)*)N*)=O)NC(C)=O)O)NC(C)=O)O)O" xsd:string + [Term] id: CHEBI:60654 name: valproate @@ -149010,6 +152741,17 @@ subset: 3_STAR synonym: "adjuvants" RELATED [ChEBI] is_a: CHEBI:52217 ! pharmaceutical +[Term] +id: CHEBI:60816 +name: immunogen +namespace: chebi_ontology +def: "An antigen capable, on its own, of inducing an immune response." [] +subset: 3_STAR +xref: PMID:19152635 {source="Europe PMC"} +xref: PMID:19328011 {source="Europe PMC"} +xref: PMID:19397283 {source="Europe PMC"} +is_a: CHEBI:59132 ! antigen + [Term] id: CHEBI:60832 name: tubulin modulator @@ -149642,8 +153384,7 @@ synonym: "22:4" RELATED [ChEBI] synonym: "C22:4" RELATED [ChEBI] synonym: "docosatetraenoic acids" RELATED [ChEBI] xref: Reaxys:13420898 {source="Reaxys"} -is_a: CHEBI:15904 ! long-chain fatty acid -is_a: CHEBI:26208 ! polyunsaturated fatty acid +is_a: CHEBI:132542 ! fatty acid 22:4 is_a: CHEBI:59202 ! straight-chain fatty acid relationship: is_conjugate_acid_of CHEBI:78069 ! docosatetraenoate @@ -149866,8 +153607,8 @@ name: icosapentaenoate namespace: chebi_ontology def: "A C20, straight-chain, polyunsaturated fatty acid anion containing five double bonds." [] subset: 3_STAR -synonym: "eicosapentaenoate" RELATED [UniProt] synonym: "eicosapentaenoate" RELATED [ChEBI] +synonym: "eicosapentaenoate" RELATED [UniProt] is_a: CHEBI:57560 ! long-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:76567 ! polyunsaturated fatty acid anion @@ -150096,6 +153837,80 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "188.22420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "188.11609" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O" xsd:string +[Term] +id: CHEBI:61527 +name: D-fructofuranose 6-phosphate(2-) +namespace: chebi_ontology +def: "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3." [] +subset: 3_STAR +synonym: "6-O-phosphonato-D-fructofuranose" EXACT IUPAC_NAME [IUPAC] +synonym: "D-fructofuranose 6-phosphate" RELATED [ChEBI] +synonym: "D-fructofuranose 6-phosphate dianion" RELATED [SUBMITTER] +synonym: "D-fructose 6-phosphate" RELATED [UniProt] +xref: Reaxys:4909407 {source="Reaxys"} +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: has_functional_parent CHEBI:37721 ! D-fructofuranose +relationship: has_role CHEBI:78675 ! fundamental metabolite +relationship: is_conjugate_base_of CHEBI:61553 ! D-fructofuranose 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BGWGXPAPYGQALX-VRPWFDPXSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.11990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.01407" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" xsd:string + +[Term] +id: CHEBI:61548 +name: D-glucopyranose 6-phosphate(2-) +namespace: chebi_ontology +def: "An organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3." [] +subset: 3_STAR +synonym: "6-O-phosphonato-D-glucopyranose" RELATED [IUPAC] +synonym: "D-glucopyranose 6-phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "D-glucopyranose 6-phosphate dianion" RELATED [ChEBI] +synonym: "D-glucose 6-phosphate" RELATED [UniProt] +xref: MetaCyc:D-glucopyranose-6-phosphate +xref: PMID:22846255 {source="Europe PMC"} +xref: Reaxys:4149794 {source="Reaxys"} +is_a: CHEBI:61567 ! D-hexopyranose 6-phosphate(2-) +relationship: has_functional_parent CHEBI:4167 ! D-glucopyranose +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:4170 ! D-glucopyranose 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBSCHQHZLSJFNQ-GASJEMHNSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.11990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.01517" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string + +[Term] +id: CHEBI:61553 +name: D-fructofuranose 6-phosphate +namespace: chebi_ontology +def: "The five-membered ring form of D-fructose 6-phosphate." [] +subset: 3_STAR +synonym: "6-O-phosphono-D-fructofuranose" RELATED [IUPAC] +synonym: "D-fructofuranose 6-phosphate" EXACT IUPAC_NAME [IUPAC] +synonym: "D-Fructose 6-phosphate" RELATED [KEGG_COMPOUND] +synonym: "D-Fructose 6-phosphoric acid" RELATED [KEGG_COMPOUND] +synonym: "Neuberg ester" RELATED [KEGG_COMPOUND] +xref: CAS:643-13-0 {source="KEGG COMPOUND"} +xref: KEGG:C00085 +xref: KNApSAcK:C00007305 +xref: PMID:8799493 {source="Europe PMC"} +xref: Reaxys:2218203 {source="Reaxys"} +is_a: CHEBI:78697 ! D-fructose 6-phosphate +relationship: is_conjugate_acid_of CHEBI:61527 ! D-fructofuranose 6-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BGWGXPAPYGQALX-VRPWFDPXSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "260.13580" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02972" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" xsd:string + [Term] id: CHEBI:61557 name: nucleoside 5'-triphoshate(4-) @@ -150165,6 +153980,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "353.031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "352.92286" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@H](C[C@@H](O1)*)O)COP(OP(OP(=O)([O-])[O-])(=O)[O-])(=O)[O-]" xsd:string +[Term] +id: CHEBI:61567 +name: D-hexopyranose 6-phosphate(2-) +namespace: chebi_ontology +def: "The organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3." [] +subset: 3_STAR +synonym: "D-hexopyranose 6-phosphate" RELATED [UniProt] +xref: MetaCyc:D-HEXOSE-6-PHOSPHATE {source="SUBMITTER"} +is_a: CHEBI:229467 ! D-hexose 6-phosphate(2-) +relationship: is_conjugate_base_of CHEBI:61667 ! D-hexopyranose 6-phosphate +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBSCHQHZLSJFNQ-KNZZERQRSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "258.11990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.01517" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O" xsd:string + [Term] id: CHEBI:61595 name: p-nitrophenyl group @@ -150256,6 +154089,22 @@ synonym: "2'-deoxyribonucleoside triphosphate anions" RELATED [ChEBI] synonym: "2'-deoxyribonucleoside triphosphate oxoanions" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion +[Term] +id: CHEBI:61667 +name: D-hexopyranose 6-phosphate +namespace: chebi_ontology +def: "Any D-hexose 6-phosphate in which the hexose is in the pyranose form." [] +subset: 3_STAR +is_a: CHEBI:4195 ! D-hexose 6-phosphate +relationship: is_conjugate_acid_of CHEBI:61567 ! D-hexopyranose 6-phosphate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13O9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3?,4?,5?,6?/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBSCHQHZLSJFNQ-KNZZERQRSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "260.13580" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02972" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O" xsd:string + [Term] id: CHEBI:61689 name: amino cyclitol @@ -150524,6 +154373,25 @@ synonym: "hydroxy-fatty acyl-coenzyme A" RELATED [ChEBI] is_a: CHEBI:37554 ! fatty acyl-CoA is_a: CHEBI:62618 ! hydroxyacyl-CoA +[Term] +id: CHEBI:61905 +name: short-chain fatty acyl-CoA +namespace: chebi_ontology +def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any short-chain fatty acid." [] +subset: 3_STAR +synonym: "SCFA-CoA" RELATED [ChEBI] +synonym: "SCFA-CoAs" RELATED [ChEBI] +synonym: "SCFA-coenzyme A" RELATED [ChEBI] +synonym: "SCFA-coenzyme As" RELATED [ChEBI] +synonym: "short-chain fatty acyl-CoAs" RELATED [ChEBI] +synonym: "short-chain fatty acyl-coenzyme A" RELATED [ChEBI] +synonym: "short-chain fatty acyl-coenzyme As" RELATED [ChEBI] +xref: PMID:20371198 {source="Europe PMC"} +xref: PMID:20376488 {source="Europe PMC"} +xref: PMID:20429031 {source="Europe PMC"} +is_a: CHEBI:37554 ! fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:137040 ! short chain fatty acyl-CoA(4-) + [Term] id: CHEBI:61908 name: EC 1.14.13.39 (nitric oxide synthase) inhibitor @@ -150602,6 +154470,22 @@ xref: PMID:17099073 {source="Europe PMC"} is_a: CHEBI:60832 ! tubulin modulator is_a: CHEBI:64911 ! antimitotic +[Term] +id: CHEBI:61965 +name: trans-4-hydroxy-L-proline residue +namespace: chebi_ontology +def: "An alpha-amino-acid residue derived from trans-4-hydroxy-L-proline." [] +subset: 3_STAR +synonym: "hydroxyproline residue" RELATED [ChEBI] +synonym: "trans-4-hydroxy-L-proline residue" EXACT [UniProt] +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_substituent_group_from CHEBI:18095 ! trans-4-hydroxy-L-proline +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "113.11460" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.04768" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1(C[C@@H](O)CN1*)C(*)=O" xsd:string + [Term] id: CHEBI:61966 name: metabotropic glutamate receptor agonist @@ -150612,6 +154496,40 @@ synonym: "metabotropic glutamate receptor agonists" RELATED [ChEBI] synonym: "mGluRs agonist" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist +[Term] +id: CHEBI:61972 +name: O(4)-phospho-L-tyrosine residue +namespace: chebi_ontology +def: "An alpha-amino-acid residue derived from O(4)-phospho-L-tyrosine." [] +subset: 3_STAR +synonym: "O(4)-phosphotyrosine residue" RELATED [ChEBI] +synonym: "O-phospho-L-tyrosine residue" RELATED [ChEBI] +synonym: "O-phosphotyrosine residue" RELATED [ChEBI] +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_conjugate_acid_of CHEBI:61978 ! O(4)-phosphonato-L-tyrosine(2-) residue +relationship: is_conjugate_acid_of CHEBI:82620 ! L-tyrosine-O-phosphate(2-) residue +relationship: is_substituent_group_from CHEBI:37788 ! O(4)-phospho-L-tyrosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO5P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "243.15320" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "243.02966" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([C@H](CC1=CC=C(C=C1)OP(=O)(O)O)N*)*" xsd:string + +[Term] +id: CHEBI:61978 +name: O(4)-phosphonato-L-tyrosine(2-) residue +namespace: chebi_ontology +def: "An alpha-amino-acid residue anion derived from O(4)-phosphonato-L-tyrosine(2-)" [] +subset: 3_STAR +synonym: "O(4)-phosphotyrosine residue" RELATED [UniProt] +is_a: CHEBI:35416 ! alpha-amino-acid residue anion +relationship: is_conjugate_base_of CHEBI:61972 ! O(4)-phospho-L-tyrosine residue +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8NO5P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "241.13730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.01401" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([C@H](CC1=CC=C(C=C1)OP(=O)([O-])[O-])N*)*" xsd:string + [Term] id: CHEBI:6198 name: (S)-azetidine-2-carboxylic acid @@ -150873,6 +154791,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "311.35700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "311.09398" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" xsd:string +[Term] +id: CHEBI:62089 +name: EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor +namespace: chebi_ontology +def: "An EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor that interferes with the action of any glutamate synthase." [] +subset: 3_STAR +synonym: "EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitors" RELATED [ChEBI] +synonym: "EC 1.4.7.1 inhibitor" RELATED [ChEBI] +synonym: "EC 1.4.7.1 inhibitors" RELATED [ChEBI] +synonym: "ferredoxin-dependent glutamate synthase inhibitor" RELATED [ChEBI] +synonym: "ferredoxin-dependent glutamate synthase inhibitors" RELATED [ChEBI] +synonym: "ferredoxin-glutamate synthase inhibitor" RELATED [ChEBI] +synonym: "ferredoxin-glutamate synthase inhibitors" RELATED [ChEBI] +synonym: "glutamate synthase (ferredoxin) (EC 1.4.7.1) inhibitor" RELATED [ChEBI] +synonym: "glutamate synthase (ferredoxin) (EC 1.4.7.1) inhibitors" RELATED [ChEBI] +synonym: "glutamate synthase (ferredoxin) inhibitor" RELATED [ChEBI] +synonym: "glutamate synthase (ferredoxin) inhibitors" RELATED [ChEBI] +synonym: "glutamate synthase (ferredoxin-dependent) inhibitor" RELATED [ChEBI] +synonym: "glutamate synthase (ferredoxin-dependent) inhibitors" RELATED [ChEBI] +synonym: "glutamate synthase inhibitor" RELATED [ChEBI] +synonym: "glutamate synthase inhibitors" RELATED [ChEBI] +synonym: "L-glutamate:ferredoxin oxidoreductase (transaminating) inhibitor" RELATED [ChEBI] +synonym: "L-glutamate:ferredoxin oxidoreductase (transaminating) inhibitors" RELATED [ChEBI] +xref: Wikipedia:Glutamate_synthase_(ferredoxin) +is_a: CHEBI:76730 ! EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor + [Term] id: CHEBI:62215 name: allelochemical @@ -150991,6 +154935,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "137.05110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.00092" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H]1P(O)([O-])=O" xsd:string +[Term] +id: CHEBI:62338 +name: O(4)-phosphonato-L-tyrosine(2-) +namespace: chebi_ontology +def: "An optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration." [] +subset: 3_STAR +synonym: "(2S)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate" RELATED [IUPAC] +synonym: "(2S)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "4-O-phospho-L-tyrosine" RELATED [UniProt] +synonym: "O-phospho-L-tyrosine(2-)" RELATED [SUBMITTER] +synonym: "O-phosphono-L-tyrosine(2-)" RELATED [SUBMITTER] +synonym: "O-phosphotyrosine(2-)" RELATED [SUBMITTER] +synonym: "phosphonotyrosine(2-)" RELATED [SUBMITTER] +synonym: "phosphotyrosine(2-)" RELATED [SUBMITTER] +synonym: "tyrosine phosphate(2-)" RELATED [SUBMITTER] +xref: MetaCyc:CPD-3728 {source="SUBMITTER"} +xref: Reaxys:10774475 {source="Reaxys"} +is_a: CHEBI:74955 ! O(4)-phosphonatotyrosine(2-) +relationship: is_conjugate_base_of CHEBI:37788 ! O(4)-phospho-L-tyrosine +relationship: is_enantiomer_of CHEBI:74656 ! O(4)-phosphonato-D-tyrosine(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCWXELXMIBXGTH-QMMMGPOBSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "259.15260" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "259.02567" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O" xsd:string + [Term] id: CHEBI:623918 name: nikkomycin Z @@ -152635,6 +156607,20 @@ synonym: "iodothyroninates" RELATED [ChEBI] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:24864 ! iodothyronine +[Term] +id: CHEBI:63488 +name: beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc-yl group +namespace: chebi_ontology +def: "A branched heptasaccharide glycosyl group consisisting of three D-mannosyl residues and four N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue." [] +subset: 3_STAR +synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:24403 ! glycosyl group +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H83N4O35" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1300.19980" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1299.48379" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)*)NC(C)=O)O)NC(C)=O)O)O" xsd:string + [Term] id: CHEBI:63490 name: explosive @@ -156868,6 +160854,7 @@ def: "A cationic group that contains carbon." [] subset: 3_STAR synonym: "organic cationic groups" RELATED [ChEBI] is_a: CHEBI:64766 ! cationic group +relationship: is_conjugate_acid_of CHEBI:33247 ! organic group [Term] id: CHEBI:64775 @@ -156877,6 +160864,7 @@ def: "An anionic group that contains carbon." [] subset: 3_STAR synonym: "organic anionic groups" RELATED [ChEBI] is_a: CHEBI:64767 ! anionic group +relationship: is_conjugate_base_of CHEBI:33247 ! organic group [Term] id: CHEBI:64816 @@ -156968,7 +160956,15 @@ name: anionic amino-acid residue namespace: chebi_ontology def: "An amino-acid residue carrying an overall negative charge." [] subset: 3_STAR +synonym: "amino acid anion residue" RELATED [ChEBI] +synonym: "amino acid anion residues" RELATED [ChEBI] +synonym: "amino-acid anion residue" RELATED [ChEBI] +synonym: "amino-acid anion residues" RELATED [ChEBI] +synonym: "anionic amino acid residue" RELATED [ChEBI] +synonym: "anionic amino acid residues" RELATED [ChEBI] +synonym: "anionic amino-acid residues" RELATED [ChEBI] is_a: CHEBI:64775 ! organic anionic group +relationship: is_conjugate_base_of CHEBI:33708 ! amino-acid residue [Term] id: CHEBI:64909 @@ -157220,6 +161216,18 @@ synonym: "LTA synthase inhibitors" RELATED [ChEBI] is_a: CHEBI:35856 ! lipoxygenase inhibitor is_a: CHEBI:76837 ! EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 O atoms) inhibitor +[Term] +id: CHEBI:64985 +name: bioconjugate +namespace: chebi_ontology +def: "A molecular entity consisting of at least 2 biological molecules covalently linked together." [] +subset: 3_STAR +synonym: "bio-conjugate" RELATED [ChEBI] +synonym: "bio-conjugates" RELATED [ChEBI] +synonym: "bioconjugates" RELATED [ChEBI] +xref: Wikipedia:Bioconjugate +is_a: CHEBI:50860 ! organic molecular entity + [Term] id: CHEBI:64996 name: EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor @@ -157573,6 +161581,45 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "834.559" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "834.09721" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" xsd:string +[Term] +id: CHEBI:65111 +name: 3-substituted propionyl-CoA(4-) +namespace: chebi_ontology +def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any 3-substituted propionyl-CoA; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2C longer acyl-CoA(4-)" RELATED [ChEBI] +synonym: "3-substituted propanoyl-CoA(4-)" RELATED [ChEBI] +synonym: "3-substituted propanoyl-coenzyme A(4-)" RELATED [ChEBI] +synonym: "3-substituted propionyl-coenzyme A(4-)" RELATED [ChEBI] +synonym: "a 2,3-saturated acyl-CoA" RELATED [UniProt] +xref: PMID:17719544 {source="SUBMITTER"} +is_a: CHEBI:58342 ! acyl-CoA(4-) +relationship: has_functional_parent CHEBI:57392 ! propionyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:65122 ! 3-substituted propionyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H35N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "818.560" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "818.10230" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]" xsd:string + +[Term] +id: CHEBI:65122 +name: 3-substituted propionyl-CoA +namespace: chebi_ontology +def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-substituted propionic acid (R =/= H)." [] +subset: 3_STAR +synonym: "3-substituted propanoyl-CoA" RELATED [ChEBI] +synonym: "3-substituted propanoyl-coenzyme A" RELATED [ChEBI] +synonym: "3-substituted propionyl-coenzyme A" RELATED [ChEBI] +is_a: CHEBI:17984 ! acyl-CoA +relationship: has_functional_parent CHEBI:15539 ! propionyl-CoA +relationship: is_conjugate_acid_of CHEBI:65111 ! 3-substituted propionyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H39N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "822.592" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "822.13360" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]" xsd:string + [Term] id: CHEBI:65172 name: ximelagatran @@ -163079,6 +167126,7 @@ synonym: "PE 36:4" RELATED [SUBMITTER] synonym: "PE(36:4)" RELATED [SUBMITTER] synonym: "phosphatidylethanolamine(36:4)" RELATED [SUBMITTER] is_a: CHEBI:64612 ! 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion +relationship: is_tautomer_of CHEBI:134271 ! phosphatidylethanolamine 36:4 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H74NO8P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "740.003" xsd:string @@ -164466,6 +168514,32 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "157.16710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "157.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C\\C=C(/C)C(=O)NCC(O)=O" xsd:string +[Term] +id: CHEBI:73067 +name: O-palmitoylcarnitine +namespace: chebi_ontology +def: "An O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent." [] +subset: 3_STAR +synonym: "3-(hexadecanoyloxy)-4-(trimethylammonio)butanoate" RELATED [IUPAC] +synonym: "3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "hexadecanoylcarnitine" RELATED [ChEBI] +synonym: "hexadecanoylcarnitines" RELATED [ChEBI] +synonym: "O-hexadecanoylcarnitine" RELATED [ChEBI] +synonym: "palmitoylcarnitine" RELATED [ChEBI] +xref: CAS:1935-18-8 {source="ChemIDplus"} +xref: PMID:23315938 {source="Europe PMC"} +xref: Reaxys:4152032 {source="Reaxys"} +is_a: CHEBI:17387 ! O-acylcarnitine +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +relationship: has_role CHEBI:25212 ! metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H45NO4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOMRRQXKHMYMOC-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "399.60770" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.33486" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C" xsd:string + [Term] id: CHEBI:73080 name: hemiaminal @@ -164495,7 +168569,7 @@ synonym: "ganglioside GM1 (d18:1(4E)/18:0)" RELATED [UniProt] synonym: "GM1" RELATED [SUBMITTER] synonym: "GM1 ganglioside(1-)" RELATED [ChEBI] synonym: "monosialoganglioside GM1" RELATED [SUBMITTER] -is_a: CHEBI:63551 ! carbohydrate acid derivative anion +is_a: CHEBI:82639 ! alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-) is_a: CHEBI:88056 ! ganglioside GM1/1b(1-) relationship: is_conjugate_base_of CHEBI:61048 ! ganglioside GM1 property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string @@ -164855,14 +168929,16 @@ is_a: CHEBI:35222 ! inhibitor id: CHEBI:73273 name: sodium-glucose transport protein subtype 2 inhibitor namespace: chebi_ontology -def: "An inhibitor that interferes with the action of sodium-glucose transport protein subtype 2." [] +def: "Any inhibitor that interferes with the action of sodium-glucose transport protein subtype 2." [] subset: 3_STAR synonym: "SGLT2 inhibitor" RELATED [ChEBI] synonym: "SGLT2 inhibitors" RELATED [ChEBI] synonym: "sodium glucose co-transporter 2 inhibitor" RELATED [ChEBI] synonym: "sodium glucose co-transporter 2 inhibitors" RELATED [ChEBI] synonym: "sodium-glucose transport protein subtype 2 inhibitors" RELATED [ChEBI] -xref: Wikipedia:SLC5A2 +synonym: "sodium/glucose cotransporter 2 inhibitor" RELATED [ChEBI] +synonym: "sodium/glucose cotransporter 2 inhibitors" RELATED [ChEBI] +xref: Wikipedia:Sodium/glucose_cotransporter_2 is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role @@ -165676,6 +169752,22 @@ synonym: "lachrymators" RELATED [ChEBI] xref: PMID:4919431 {source="Europe PMC"} is_a: CHEBI:52208 ! biophysical role +[Term] +id: CHEBI:74151 +name: S-palmitoyl-L-cysteine residue +namespace: chebi_ontology +def: "An alpha-amino-acid residue derived from S-palmitoyl-L-cysteine." [] +subset: 3_STAR +synonym: "S-palmitoyl-L-cysteine residue" EXACT [UniProt] +xref: PMID:12681491 {source="SUBMITTER"} +is_a: CHEBI:83228 ! L-alpha-amino acid residue +relationship: is_substituent_group_from CHEBI:22065 ! S-palmitoyl-L-cysteine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H35NO2S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "341.55200" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "341.23885" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C([C@@H](N*)CSC(=O)CCCCCCCCCCCCCCC)=O" xsd:string + [Term] id: CHEBI:741548 name: ethylmalonic acid @@ -165870,6 +169962,28 @@ synonym: "ureide" RELATED [ChEBI] synonym: "ureides" RELATED [ChEBI] is_a: CHEBI:47857 ! ureas +[Term] +id: CHEBI:74324 +name: L-glyceric acid +namespace: chebi_ontology +def: "An optically active form of glyceric acid having L-configuration." [] +subset: 3_STAR +synonym: "(2S)-2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(S)-Glyceric acid" RELATED [HMDB] +xref: CAS:28305-26-2 {source="ChemIDplus"} +xref: HMDB:HMDB0006372 +xref: Reaxys:1721419 {source="Reaxys"} +is_a: CHEBI:17375 ! (2S)-2-hydroxy monocarboxylic acid +is_a: CHEBI:33508 ! glyceric acid +relationship: is_enantiomer_of CHEBI:32398 ! D-glyceric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RBNPOMFGQQGHHO-REOHCLBHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "106.07730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.02661" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H](O)C(O)=O" xsd:string + [Term] id: CHEBI:74327 name: Ile-Val @@ -166354,6 +170468,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "341.40096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "341.16271" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1" xsd:string +[Term] +id: CHEBI:74656 +name: O(4)-phosphonato-D-tyrosine(2-) +namespace: chebi_ontology +def: "An optically active form of O(4)-phosphonatotyrosine(2-) having D-configuration." [] +subset: 3_STAR +synonym: "(2R)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate" RELATED [IUPAC] +synonym: "(2R)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "O(4)-phospho-D-tyrosine(2-)" RELATED [ChEBI] +synonym: "O-phospho-D-tyrosine(2-)" RELATED [SUBMITTER] +xref: MetaCyc:CPD-3729 {source="SUBMITTER"} +is_a: CHEBI:74955 ! O(4)-phosphonatotyrosine(2-) +relationship: is_enantiomer_of CHEBI:62338 ! O(4)-phosphonato-L-tyrosine(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCWXELXMIBXGTH-MRVPVSSYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "259.15260" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "259.02567" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O" xsd:string + [Term] id: CHEBI:7476 name: naproxen @@ -166604,6 +170739,74 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "456.50940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "456.22879" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O" xsd:string +[Term] +id: CHEBI:74955 +name: O(4)-phosphonatotyrosine(2-) +namespace: chebi_ontology +def: "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine" [] +subset: 3_STAR +synonym: "2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate" RELATED [IUPAC] +synonym: "2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "O(4)-phosphotyrosine(2-)" RELATED [ChEBI] +synonym: "O-phosphotyrosine(2-)" RELATED [ChEBI] +synonym: "phosphotyrosine(2-)" RELATED [ChEBI] +is_a: CHEBI:58945 ! organophosphate oxoanion +relationship: is_conjugate_base_of CHEBI:74956 ! O(4)-phosphotyrosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCWXELXMIBXGTH-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "259.15260" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "259.02567" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O" xsd:string + +[Term] +id: CHEBI:74956 +name: O(4)-phosphotyrosine +namespace: chebi_ontology +def: "A non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group." [] +subset: 3_STAR +synonym: "O-phosphonotyrosine" EXACT IUPAC_NAME [IUPAC] +synonym: "O-phosphotyrosine" RELATED [ChEBI] +synonym: "phosphotyrosine" RELATED [ChEBI] +xref: CAS:41863-47-2 {source="Reaxys"} +xref: Reaxys:4260804 {source="Reaxys"} +is_a: CHEBI:21968 ! O-phosphoamino acid +is_a: CHEBI:33856 ! aromatic amino acid +is_a: CHEBI:62761 ! tyrosine derivative +is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid +relationship: is_conjugate_acid_of CHEBI:74955 ! O(4)-phosphonatotyrosine(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCWXELXMIBXGTH-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "261.16840" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.04022" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" xsd:string + +[Term] +id: CHEBI:74959 +name: O(4)-phospho-D-tyrosine +namespace: chebi_ontology +def: "A D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group." [] +subset: 3_STAR +synonym: "O-phospho-D-tyrosine" RELATED [ChEBI] +synonym: "O-phosphono-D-tyrosine" EXACT IUPAC_NAME [IUPAC] +xref: MetaCyc:CPD-3729 +xref: Reaxys:13579292 {source="Reaxys"} +is_a: CHEBI:16733 ! D-alpha-amino acid +is_a: CHEBI:33856 ! aromatic amino acid +is_a: CHEBI:74956 ! O(4)-phosphotyrosine +is_a: CHEBI:84124 ! D-tyrosine derivative +relationship: is_enantiomer_of CHEBI:37788 ! O(4)-phospho-L-tyrosine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO6P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCWXELXMIBXGTH-MRVPVSSYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "261.16840" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.04022" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" xsd:string + [Term] id: CHEBI:74961 name: raffinose family oligosaccharide @@ -169068,6 +173271,25 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "246.30160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.12559" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1" xsd:string +[Term] +id: CHEBI:76194 +name: palmitoyl bioconjugate +namespace: chebi_ontology +def: "A bioconjugate obtained by coupling of palmitic acid to another biomolecule (e.g. coenzyme A, an acyl-carrier protein, a phospholipid, an oligosaccharide, a nucleic acid etc.), which for the sake of convenience, is represented by an R group." [] +subset: 3_STAR +synonym: "hexadecanoic acid bioconjugate" RELATED [ChEBI] +synonym: "hexadecanoyl bioconjugate" RELATED [ChEBI] +synonym: "hexadecanoyl-R" RELATED [UniProt] +synonym: "palmitic acid bioconjugate" RELATED [ChEBI] +synonym: "palmitoyl-R" RELATED [ChEBI] +is_a: CHEBI:64985 ! bioconjugate +relationship: has_functional_parent CHEBI:15756 ! hexadecanoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H31OR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "239.417" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.23749" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCC([*])=O" xsd:string + [Term] id: CHEBI:76199 name: loxoprofen(1-) @@ -172276,6 +176498,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "170.081" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.02183" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](COP(O)(O)=O)[C@H](O)[*]" xsd:string +[Term] +id: CHEBI:77089 +name: EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor +namespace: chebi_ontology +def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of O-acetylhomoserine aminocarboxypropyltransferase (EC 2.5.1.49)." [] +subset: 3_STAR +synonym: "EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitors" RELATED [ChEBI] +synonym: "EC 2.5.1.49 inhibitor" RELATED [ChEBI] +synonym: "EC 2.5.1.49 inhibitors" RELATED [ChEBI] +synonym: "methionine synthase inhibitor" RELATED [ChEBI] +synonym: "methionine synthase inhibitors" RELATED [ChEBI] +synonym: "O-acetyl-L-homoserine acetate-lyase (adding methanethiol) inhibitor" RELATED [ChEBI] +synonym: "O-acetyl-L-homoserine acetate-lyase (adding methanethiol) inhibitors" RELATED [ChEBI] +synonym: "O-acetyl-L-homoserine sulfhydrolase inhibitor" RELATED [ChEBI] +synonym: "O-acetyl-L-homoserine sulfhydrolase inhibitors" RELATED [ChEBI] +synonym: "O-acetyl-L-homoserine:methanethiol 3-amino-3-carboxypropyltransferase inhibitor" RELATED [ChEBI] +synonym: "O-acetyl-L-homoserine:methanethiol 3-amino-3-carboxypropyltransferase inhibitors" RELATED [ChEBI] +synonym: "O-acetylhomoserine (thiol)-lyase inhibitor" RELATED [ChEBI] +synonym: "O-acetylhomoserine (thiol)-lyase inhibitors" RELATED [ChEBI] +synonym: "O-acetylhomoserine aminocarboxypropyltransferase (EC 2.5.1.49) inhibitor" RELATED [ChEBI] +synonym: "O-acetylhomoserine aminocarboxypropyltransferase (EC 2.5.1.49) inhibitors" RELATED [ChEBI] +synonym: "O-acetylhomoserine aminocarboxypropyltransferase inhibitor" RELATED [ChEBI] +synonym: "O-acetylhomoserine aminocarboxypropyltransferase inhibitors" RELATED [ChEBI] +synonym: "O-acetylhomoserine sulfhydrolase inhibitor" RELATED [ChEBI] +synonym: "O-acetylhomoserine sulfhydrolase inhibitors" RELATED [ChEBI] +xref: Wikipedia:O-acetylhomoserine_aminocarboxypropyltransferase +is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor + [Term] id: CHEBI:77090 name: EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor @@ -172893,6 +177143,33 @@ synonym: "constitutive androstane receptor agonists" RELATED [ChEBI] xref: Wikipedia:Constitutive_androstane_receptor is_a: CHEBI:48705 ! agonist +[Term] +id: CHEBI:77331 +name: monounsaturated fatty acyl-CoA(4-) +namespace: chebi_ontology +def: "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of an acyl-CoA, where the fatty acyl chain contains one carbon to carbon double bond; major species at pH 7.3." [] +subset: 3_STAR +is_a: CHEBI:77632 ! unsaturated fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:139575 ! monounsaturated fatty acyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H31N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "790.507" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "790.07100" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" xsd:string + +[Term] +id: CHEBI:77332 +name: saturated fatty acyl-CoA(4-) +namespace: chebi_ontology +def: "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any saturated fatty acyl-CoA; major species at pH 7.3." [] +subset: 3_STAR +is_a: CHEBI:77636 ! fatty acyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H31N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "790.50700" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "790.07100" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" xsd:string + [Term] id: CHEBI:7735 name: olanzapine @@ -173465,6 +177742,7 @@ xref: Reaxys:1698205 {source="Reaxys"} xref: Wikipedia:Nitromethane is_a: CHEBI:133972 ! primary nitroalkane is_a: CHEBI:134179 ! volatile organic compound +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:63490 ! explosive relationship: has_role CHEBI:77703 ! EC 4.3.1.3 (histidine ammonia-lyase) inhibitor @@ -174327,6 +178605,22 @@ synonym: "food bleaching agents" RELATED [ChEBI] is_a: CHEBI:132717 ! bleaching agent is_a: CHEBI:64047 ! food additive +[Term] +id: CHEBI:78006 +name: food colour retention agent +namespace: chebi_ontology +def: "A food additive that intensifies, retains or stabilises the colour of a food." [] +subset: 3_STAR +synonym: "color retention agent" RELATED [ChEBI] +synonym: "color retention agents" RELATED [ChEBI] +synonym: "colour retention agent" RELATED [ChEBI] +synonym: "colour retention agents" RELATED [ChEBI] +synonym: "food color retention agent" RELATED [ChEBI] +synonym: "food color retention agents" RELATED [ChEBI] +synonym: "food colour retention agents" RELATED [ChEBI] +xref: Wikipedia:Colour_retention_agent +is_a: CHEBI:64047 ! food additive + [Term] id: CHEBI:78016 name: food gelling agent @@ -174868,6 +179162,7 @@ def: "Any member of the class of lysophosphatidylcholines which has a free hydro subset: 3_STAR synonym: "1-acylglycero-3-phosphocholine" RELATED [UniProt] is_a: CHEBI:60479 ! lysophosphatidylcholine +relationship: is_conjugate_base_of CHEBI:11230 ! 1-acylglycerophosphocholine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H19NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.224" xsd:string @@ -174882,6 +179177,7 @@ def: "Any member of the class of lysophosphatidylcholines which has a free hydro subset: 3_STAR synonym: "2-acylglycero-3-phosphocholine" RELATED [UniProt] is_a: CHEBI:60479 ! lysophosphatidylcholine +relationship: is_conjugate_base_of CHEBI:11502 ! 2-acylglycerophosphocholine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H19NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.224" xsd:string @@ -175746,6 +180042,17 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "331.27690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.06920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)C1=C(O)C=C2Oc3c(c(O)cc(O)c3C(N)=O)[C@]2(C)C1=O" xsd:string +[Term] +id: CHEBI:78697 +name: D-fructose 6-phosphate +namespace: chebi_ontology +def: "A ketohexose monophosphate that is D-fructose having a phosphate substituent at position 6. It is an important intermediate in the carbohydrate metabolism." [] +subset: 3_STAR +xref: Wikipedia:Fructose_6-phosphate +is_a: CHEBI:88003 ! fructose 6-phosphate +relationship: has_functional_parent CHEBI:15824 ! D-fructose +relationship: has_role CHEBI:78675 ! fundamental metabolite + [Term] id: CHEBI:78717 name: UDP-alpha-D-galactosamine(1-) @@ -177072,6 +181379,7 @@ subset: 3_STAR synonym: "an aliphatic nitrile" RELATED [UniProt] xref: KEGG:C16072 is_a: CHEBI:18379 ! nitrile +is_a: CHEBI:33653 ! aliphatic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.017" xsd:string @@ -181739,6 +186047,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "64.03410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "64.01246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)=C" xsd:string +[Term] +id: CHEBI:82620 +name: L-tyrosine-O-phosphate(2-) residue +namespace: chebi_ontology +def: "An alpha-amino-acid residue anion obtained by deprotonation of the phosphate OH groups of L-tyrosine-O-phosphate residue; major speices aqt pH 7.3." [] +subset: 3_STAR +synonym: "L-tyrosine-phosphate residue" RELATED [UniProt] +synonym: "O(4)-phosphonato-L-tyrosine(2-) residue" RELATED [ChEBI] +is_a: CHEBI:35416 ! alpha-amino-acid residue anion +relationship: has_functional_parent CHEBI:46858 ! L-tyrosine residue +relationship: is_conjugate_base_of CHEBI:61972 ! O(4)-phospho-L-tyrosine residue +relationship: is_substituent_group_from CHEBI:62338 ! O(4)-phosphonato-L-tyrosine(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8NO5P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "241.13840" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.01401" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)Oc1ccc(C[C@H](N-*)C(-*)=O)cc1" xsd:string + [Term] id: CHEBI:82623 name: zinc-65 atom @@ -183709,6 +188035,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "96.064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S(=O)(=O)O[*]" xsd:string +[Term] +id: CHEBI:83421 +name: O-phospho-L-serine(2-) residue +namespace: chebi_ontology +def: "An alpha-amino-acid residue anion obtained by deprotonation of the phosphate OH groups of O-phospho-L-serine residue; major speices at pH 7.3." [] +subset: 3_STAR +synonym: "O-phospho-L-serine residue" RELATED [UniProt] +is_a: CHEBI:35416 ! alpha-amino-acid residue anion +relationship: is_conjugate_base_of CHEBI:45522 ! O-phospho-L-serine residue +relationship: is_substituent_group_from CHEBI:57524 ! O-phosphonato-L-serine(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4NO5P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "165.04240" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.98271" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)OC[C@H](N-*)C(-*)=O" xsd:string + [Term] id: CHEBI:83426 name: (E)-dimethomorph @@ -184086,17 +188428,19 @@ subset: 3_STAR synonym: "1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)benzenesulfonyl]urea" RELATED [ChEBI] synonym: "N-{[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl}-2-(trifluoromethyl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:142469-14-5 {source="ChemIDplus"} +xref: Patent:DE10245222 xref: Patent:EA013226 xref: Patent:NZ541924 xref: Patent:NZ570537 xref: Pesticides:tritosulfuron {source="Alan Wood's Pesticides"} xref: PMID:17311398 {source="Europe PMC"} +xref: PMID:30594116 {source="Europe PMC"} +xref: PMID:37076082 {source="Europe PMC"} +xref: PMID:37564191 {source="Europe PMC"} xref: PPDB:674 xref: Reaxys:11343519 {source="Reaxys"} -is_a: CHEBI:26588 ! 1,3,5-triazines -is_a: CHEBI:35358 ! sulfonamide -is_a: CHEBI:35618 ! aromatic ether -is_a: CHEBI:47857 ! ureas +is_a: CHEBI:38177 ! methoxy-1,3,5-triazine +is_a: CHEBI:76983 ! N-sulfonylurea is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic @@ -187249,6 +191593,7 @@ name: dimethyldithiocarbamate namespace: chebi_ontology def: "A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3." [] subset: 3_STAR +synonym: "dimethyldithiocarbamate" EXACT [UniProt] synonym: "dimethyldithiocarbamic acid anion" RELATED [ChEBI] synonym: "dimethyldithiocarbamic acid(1-)" RELATED [ChEBI] is_a: CHEBI:84292 ! dithiocarbamate anions @@ -191216,6 +195561,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "620.692" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "620.35594" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]" xsd:string +[Term] +id: CHEBI:88003 +name: fructose 6-phosphate +namespace: chebi_ontology +def: "A ketohexose monophosphate consisting of fructose having a phosphate group located at the 6-position." [] +subset: 3_STAR +is_a: CHEBI:24971 ! ketohexose monophosphate + +[Term] +id: CHEBI:88005 +name: 3-phosphoglycerate(2-) +namespace: chebi_ontology +def: "A phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid." [] +subset: 3_STAR +synonym: "2-hydroxy-3-[(hydroxyphosphinato)oxy]propanoate" EXACT IUPAC_NAME [IUPAC] +synonym: "glycerate 3-phosphate" RELATED [ChEBI] +is_a: CHEBI:132960 ! 3-phosphoglycerate +is_a: CHEBI:61304 ! phosphoglycerate +relationship: is_conjugate_acid_of CHEBI:57998 ! 3-phosphoglycerate(3-) +relationship: is_conjugate_base_of CHEBI:17050 ! 3-phosphoglyceric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSJPPGNTCRNQQC-UHFFFAOYSA-L" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "184.042" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.97839" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(OCC(O)C([O-])=O)([O-])(=O)O" xsd:string + [Term] id: CHEBI:88048 name: cyanotoxin @@ -191555,6 +195928,7 @@ xref: PMID:25871651 {source="Europe PMC"} xref: Reaxys:11406415 {source="Reaxys"} xref: Wikipedia:Osmium_tetroxide is_a: CHEBI:35731 ! osmium coordination entity +relationship: has_role CHEBI:228364 ! NMR chemical shift reference compound relationship: has_role CHEBI:50913 ! fixative relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:64909 ! poison @@ -191615,6 +195989,42 @@ subset: 3_STAR synonym: "p-nitrophenols" RELATED [ChEBI] is_a: CHEBI:39362 ! mononitrophenol +[Term] +id: CHEBI:88332 +name: aralkylammonium +namespace: chebi_ontology +alt_id: CHEBI:142408 +def: "A primary ammonium ion obtained by protonation of the amino group of an aralkylamine; major species at pH 7.3." [] +subset: 3_STAR +synonym: "an aralkylamine" RELATED [UniProt] +xref: MetaCyc:Aralkylamines {source="SUBMITTER"} +is_a: CHEBI:65296 ! primary ammonium ion +relationship: is_conjugate_acid_of CHEBI:18000 ! aralkylamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CH5NR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "31.057" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.04220" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C[*]" xsd:string + +[Term] +id: CHEBI:88350 +name: 2-phosphoglycerate(3-) +namespace: chebi_ontology +def: "A phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid." [] +subset: 3_STAR +synonym: "2-phosphonatoglycerate(3-)" RELATED [ChEBI] +synonym: "3-hydroxy-2-(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:61304 ! phosphoglycerate +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_base_of CHEBI:24344 ! 2-phosphoglyceric acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GXIURPTVHJPJLF-UHFFFAOYSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "183.034" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.97111" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(CO)OP(=O)([O-])[O-])([O-])=O" xsd:string + [Term] id: CHEBI:88432 name: 5-methyl-2-hexanone @@ -193580,23 +197990,38 @@ subset: 3_STAR synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide" RELATED [ChemIDplus] synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide" RELATED [IUPAC] synonym: "2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "CP 45899" RELATED [DrugBank] +synonym: "CP-45899" RELATED [DrugBank] +synonym: "CP45899" RELATED [DrugBank] synonym: "penicillanic acid 1,1-dioxide" RELATED [ChEBI] synonym: "penicillanic acid sulfone" RELATED [ChEBI] -synonym: "sulbactam" RELATED INN [ChemIDplus] -synonym: "sulbactamum" RELATED INN [ChemIDplus] +synonym: "sulbactam" RELATED INN [WHO_MedNet] +synonym: "sulbactamum" RELATED INN [WHO_MedNet] xref: Beilstein:4192832 {source="Beilstein"} xref: CAS:68373-14-8 {source="KEGG COMPOUND"} xref: CAS:68373-14-8 {source="ChemIDplus"} +xref: CAS:69388-84-7 {source="KEGG COMPOUND"} xref: Drug_Central:2492 {source="DrugCentral"} +xref: HMDB:HMDB0258566 xref: KEGG:C07770 -xref: KEGG:C14001 -xref: KEGG:D02223 xref: KEGG:D08533 xref: LINCS:LSM-5553 xref: Patent:BE867859 xref: Patent:US4234579 +xref: PDBeChem:0RN +xref: PMID:11220688 {source="Europe PMC"} +xref: PMID:17422866 {source="Europe PMC"} +xref: PMID:17422867 {source="Europe PMC"} +xref: PMID:17630699 {source="Europe PMC"} +xref: PMID:18611714 {source="Europe PMC"} +xref: PMID:22974281 {source="Europe PMC"} +xref: PMID:37603677 {source="Europe PMC"} +xref: PMID:37679343 {source="Europe PMC"} +xref: PMID:8557585 {source="Europe PMC"} +xref: PMID:8935129 {source="Europe PMC"} xref: Wikipedia:Sulbactam is_a: CHEBI:25865 ! penicillanic acids +relationship: is_conjugate_acid_of CHEBI:229543 ! sulbactam(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1" xsd:string @@ -194303,6 +198728,7 @@ synonym: "Rezifilm" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Tetramethyl-thiram disulfid" RELATED [ChemIDplus] synonym: "tetramethylenethiuram disulfide" RELATED [ChemIDplus] synonym: "Tetramethylthioperoxydicarbonic diamide" RELATED [KEGG_COMPOUND] +synonym: "tetramethylthiuram disulfide" RELATED [UniProt] synonym: "tetramethylthiuram disulfide" RELATED [ChemIDplus] synonym: "tetramethylthiurane disulfide" RELATED [ChemIDplus] synonym: "tetrathiuram disulfide" RELATED [ChemIDplus] @@ -194802,6 +199228,7 @@ xref: PMID:22217454 {source="Europe PMC"} xref: PPDB:655 xref: Reaxys:7447730 {source="Reaxys"} is_a: CHEBI:25248 ! methyl ester +is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:38177 ! methoxy-1,3,5-triazine is_a: CHEBI:76983 ! N-sulfonylurea relationship: has_functional_parent CHEBI:83571 ! tribenuron diff --git a/chebi_slim.owl b/chebi_slim.owl index 04ffdee..a10d30e 100644 --- a/chebi_slim.owl +++ b/chebi_slim.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2024-04-19") + +Annotation(owl:versionInfo "2024-05-05") Declaration(Class()) Declaration(Class()) @@ -37,6 +37,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -122,6 +123,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -144,6 +146,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -168,6 +171,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -238,6 +242,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -293,12 +298,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -342,6 +349,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -558,9 +566,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -570,8 +580,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -601,10 +614,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -638,6 +654,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -654,6 +671,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -672,6 +690,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -694,6 +713,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -738,6 +758,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -768,7 +789,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -805,13 +828,16 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -892,11 +918,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -954,6 +982,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -975,6 +1004,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1043,9 +1073,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1058,6 +1090,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1098,8 +1131,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1118,6 +1153,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1130,11 +1166,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1145,6 +1183,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1177,6 +1216,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1263,12 +1303,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1314,6 +1356,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1338,6 +1381,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1435,6 +1479,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1494,6 +1540,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1546,7 +1593,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1573,9 +1622,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1593,6 +1646,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1771,6 +1825,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1911,6 +1966,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1988,6 +2044,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2091,6 +2148,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2223,6 +2282,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2476,6 +2536,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2502,6 +2563,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2560,6 +2622,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2649,6 +2712,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2746,6 +2810,15 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2756,6 +2829,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2860,6 +2937,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2965,6 +3043,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2984,6 +3063,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3020,6 +3101,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3055,6 +3138,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3082,6 +3166,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3099,6 +3184,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3112,6 +3198,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3394,6 +3481,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3458,6 +3547,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3631,6 +3721,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3744,8 +3835,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3970,6 +4063,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4012,6 +4106,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4149,6 +4244,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4261,6 +4357,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4398,7 +4495,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4412,6 +4513,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4974,6 +5077,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5025,6 +5129,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5069,6 +5174,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5146,9 +5252,19 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5157,6 +5273,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5281,6 +5398,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5339,6 +5457,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5395,6 +5514,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5422,6 +5542,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5480,6 +5602,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5557,6 +5680,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5989,6 +6113,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6042,12 +6167,16 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6061,6 +6190,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6071,12 +6201,14 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6088,6 +6220,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6099,6 +6232,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6107,6 +6241,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6139,11 +6274,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6173,9 +6310,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6209,6 +6350,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6219,6 +6361,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6327,6 +6471,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6355,6 +6500,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6378,6 +6525,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6426,9 +6574,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6444,6 +6594,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6506,15 +6657,20 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6530,11 +6686,15 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6545,11 +6705,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6636,6 +6798,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6840,6 +7003,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6853,6 +7017,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7128,6 +7294,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7186,6 +7353,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7196,6 +7364,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7215,6 +7384,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7224,6 +7394,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7316,6 +7489,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7482,6 +7656,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7509,6 +7684,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7576,6 +7753,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7655,6 +7833,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7882,6 +8061,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7976,6 +8156,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8344,6 +8525,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8366,6 +8549,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -9035,6 +9220,7 @@ AnnotationAssertion( "318.36430") AnnotationAssertion( "318.14672") AnnotationAssertion( "C[C@H]1CCCC(=O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND608145868") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17924-92-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:17924-92-4") AnnotationAssertion( "KEGG:C09981") @@ -9046,8 +9232,10 @@ AnnotationAssertion(Annotation( "Europe PMC") "PMID:18280460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18692541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20654554") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38449531") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4875541") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione") +AnnotationAssertion(Annotation( "UniProt") "zearalenone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Zearalenone") AnnotationAssertion(Annotation( "ChemIDplus") "(10S)-Zearalenone") @@ -9948,7 +10136,27 @@ AnnotationAssertion(Annotation( "CHEBI:11230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-acylglycerophosphocholine(1+)") -SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2,3-dihydroxy-3-methylbutanoate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H9O4") +AnnotationAssertion( "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1") +AnnotationAssertion( "JTEYKUFKXGDTEU-UHFFFAOYSA-M") +AnnotationAssertion( "133.12256") +AnnotationAssertion( "133.05063") +AnnotationAssertion( "CC(C)(O)C(O)C([O-])=O") +AnnotationAssertion(Annotation( "UniProt") "2,3-dihydroxy-3-methylbutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2,3-dihydroxyisovalerate") +AnnotationAssertion( "CHEBI:11424") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,3-dihydroxy-3-methylbutanoate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (erlotinib) @@ -10005,7 +10213,7 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) -# Class: (2-acylglycerophosphocholine) +# Class: (2-acylglycerophosphocholine(1+)) AnnotationAssertion( "A glycerophosphocholine having an unspecified acyl group attached at the 2-position.") AnnotationAssertion( "+1") @@ -10019,8 +10227,9 @@ AnnotationAssertion(Annotation( "ChEBI") "LPC") AnnotationAssertion( "CHEBI:11502") AnnotationAssertion( ) -AnnotationAssertion(rdfs:label "2-acylglycerophosphocholine") -SubClassOf( ) +AnnotationAssertion(rdfs:label "2-acylglycerophosphocholine(1+)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-hydroxybenzothiazole) @@ -11122,7 +11331,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid-taurine conjugate(1-)") SubClassOf( ) -SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-stearoyltaurine(1-)) @@ -11767,6 +11976,24 @@ AnnotationAssertion(rdfs:label "fa SubClassOf( ) SubClassOf( ) +# Class: (fatty acid 22:4) + +AnnotationAssertion( "Any polyunsaturated fatty acid containing 22 carbons and 4 double bonds.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H36O2") +AnnotationAssertion( "332.528") +AnnotationAssertion( "332.27153") +AnnotationAssertion( "C(=O)(O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "FA 22:4") +AnnotationAssertion(Annotation( "ChEBI") "FA(22:4)") +AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 22:4") +AnnotationAssertion( "CHEBI:132542") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid 22:4") +SubClassOf( ) +SubClassOf( ) + # Class: (fatty acid 22:5) AnnotationAssertion( "Any polyunsaturated fatty acid containing 22 carbons and 5 double bonds.") @@ -12190,6 +12417,23 @@ AnnotationAssertion(rdfs:label "se SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-phosphoglycerate) + +AnnotationAssertion( "An organic anion obtained by deprotonation of at least one of the acidic groups of 3-phosphoglyceric acid.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-3-(phosphonooxy)propanoic acid anion") +AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-3-(phosphonooxy)propanoic acid anions") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphoglycerate anion") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphoglycerate anions") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphoglycerates") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphoglyceric acid anion") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphoglyceric acid anions") +AnnotationAssertion( "CHEBI:132960") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phosphoglycerate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (methylsuccinate) AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of 3-methylsuccinic acid.") @@ -12338,8 +12582,8 @@ AnnotationAssertion(Annotation( "CHEBI:132988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bradykinin(2+)") -SubClassOf( ) -SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (radiosensitizing agent) @@ -12655,6 +12899,22 @@ AnnotationAssertion( "metal oxide") SubClassOf( ) +# Class: (saturated fatty acyl-L-carnitine) + +AnnotationAssertion( "An O-acylcarnitine in which the R is a saturated fatty acyl chain.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H14NO4R") +AnnotationAssertion( "188.201") +AnnotationAssertion( "188.09228") +AnnotationAssertion( "C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a saturated fatty acyl-L-carnitine") +AnnotationAssertion( "CHEBI:133445") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "saturated fatty acyl-L-carnitine") +SubClassOf( ) +SubClassOf( ) + # Class: (monounsaturated fatty acyl-L-carnitine) AnnotationAssertion( "An O-acylcarnitine in which the R is a monounsaturated fatty acyl chain.") @@ -13748,6 +14008,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylethanolamine 36:4") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylcholine 35:1) @@ -14005,6 +14266,21 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (S-(long-chain fatty acyl)-L-cysteine) + +AnnotationAssertion( "An L-cysteine derivative obtained by formal condensation of the carboxy group of any long-chain fatty acid with the side-chain thiol group of L-cysteine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C4H6NO3SR") +AnnotationAssertion( "148.162") +AnnotationAssertion( "148.00684") +AnnotationAssertion( "O=C(O)[C@@H](N)CSC(*)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:134526") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "S-(long-chain fatty acyl)-L-cysteine") +SubClassOf( ) +SubClassOf( ) + # Class: (TOP-53) AnnotationAssertion( "A furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues.") @@ -15101,6 +15377,22 @@ AnnotationAssertion( "5beta steroid") SubClassOf( ) +# Class: (short chain fatty acyl-CoA(4-)) + +AnnotationAssertion( "A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any short-chain fatty acyl-CoA; major species at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C22H31N7O17P3SR") +AnnotationAssertion( "790.507") +AnnotationAssertion( "790.07100") +AnnotationAssertion( "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a short-chain fatty acyl-CoA") +AnnotationAssertion( "CHEBI:137040") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "short chain fatty acyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (quinine(1+)) AnnotationAssertion( "The monoprotonated form of quinine, the predominant species at pH7.3.") @@ -15210,6 +15502,31 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-pyrroline-5-carboxylic acid) + +AnnotationAssertion( "A 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO2") +AnnotationAssertion( "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)") +AnnotationAssertion( "DWAKNKKXGALPNW-UHFFFAOYSA-N") +AnnotationAssertion( "113.11460") +AnnotationAssertion( "113.04768") +AnnotationAssertion( "OC(=O)C1CCC=N1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:111941") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2906-39-0") +AnnotationAssertion( "HMDB:HMDB0001301") +AnnotationAssertion( "KEGG:C04322") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:111941") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4-dihydro-2H-pyrrole-2-carboxylic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,4-Dihydro-2H-Pyrrole-2-carboxylate") +AnnotationAssertion(Annotation( "ChemIDplus") "Delta(1)-pyrroline-5-carboxylic acid") +AnnotationAssertion( "CHEBI:1372") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-pyrroline-5-carboxylic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (secondary ammonium ion) AnnotationAssertion( "An organic cation obtained by protonation of any secondary amino compound; major species at pH 7.3.") @@ -16120,6 +16437,21 @@ SubClassOf( ) SubClassOf( ) +# Class: (N(6)-(gamma-glutamyl)lysine residue) + +AnnotationAssertion( "An L-alpha-amino acid residue that is a representative structure of a protein with an N(6)-(gamma-glutamyl)lysine crosslink.") +AnnotationAssertion( "0") +AnnotationAssertion( "C11H17N3O3") +AnnotationAssertion( "239.271") +AnnotationAssertion( "239.12699") +AnnotationAssertion( "C([C@@H](C(*)=O)N*)CCCNC(=O)CC[C@@H](C(*)=O)N*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "N(6)-(5-glutamyl)-lysine residues") +AnnotationAssertion( "CHEBI:138370") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N(6)-(gamma-glutamyl)lysine residue") +SubClassOf( ) + # Class: (apoprotein) AnnotationAssertion( "An apoprotein is a protein devoid of its characteristic prosthetic group or metal.") @@ -16601,6 +16933,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monounsaturated fatty acyl-CoA") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-hydroxy ketone) @@ -20902,6 +21235,31 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4a-hydroxytetrahydrobiopterin) + +AnnotationAssertion( "A tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H15N5O4") +AnnotationAssertion( "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)") +AnnotationAssertion( "KJKIEFUPAPPGBC-UHFFFAOYSA-N") +AnnotationAssertion( "257.247") +AnnotationAssertion( "257.11240") +AnnotationAssertion( "C1=2C(NC(CN1)C(C(C)O)O)(C(N=C(N2)N)=O)O") +AnnotationAssertion( "CHEBI:10740") +AnnotationAssertion( "CHEBI:12053") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70110-58-6") +AnnotationAssertion( "MetaCyc:CPD-5881") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4a-Hydroxy-5,6,4,8-tetrahydrobiopterin") +AnnotationAssertion( "CHEBI:15374") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4a-hydroxytetrahydrobiopterin") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (water) AnnotationAssertion( "An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms") @@ -21060,6 +21418,56 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (succinyl-CoA) + +AnnotationAssertion( "An omega-carboxyacyl-CoA having succinoyl as the S-acyl component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H40N7O19P3S") +AnnotationAssertion( "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1") +AnnotationAssertion( "VNOYUJKHFWYWIR-ITIYDSSPSA-N") +AnnotationAssertion( "867.60816") +AnnotationAssertion( "867.13125") +AnnotationAssertion( "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O") +AnnotationAssertion( "CHEBI:10746") +AnnotationAssertion( "CHEBI:15127") +AnnotationAssertion( "CHEBI:26811") +AnnotationAssertion( "CHEBI:45541") +AnnotationAssertion( "CHEBI:9310") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:604-98-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:604-98-8") +AnnotationAssertion( "DrugBank:DB03699") +AnnotationAssertion( "KEGG:C00091") +AnnotationAssertion( "KNApSAcK:C00019546") +AnnotationAssertion( "PDBeChem:SCA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15627487") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17259607") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38930") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7462221") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:78365") +AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0344") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Succinyl-CoA") +AnnotationAssertion(Annotation( "JCBN") "succinyl-CoA") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Coenzyme A, S-(hydrogen butanedioate)") +AnnotationAssertion(Annotation( "ChEBI") "S-(3-Carboxy-propionyl)-coenzym-A") +AnnotationAssertion(Annotation( "ChEBI") "S-(3-carboxy-propionyl)-CoA") +AnnotationAssertion(Annotation( "ChEBI") "S-(3-carboxypropionyl)-coenzyme-A") +AnnotationAssertion(Annotation( "ChemIDplus") "S-(Hydrogen succinyl)coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "S-(hydrogen succinyl)-CoA") +AnnotationAssertion(Annotation( "PDBeChem") "SUCCINYL-COENZYME A") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Succinyl coenzyme A") +AnnotationAssertion(Annotation( "ChemIDplus") "Succinyl-coenzyme A") +AnnotationAssertion( "CHEBI:15380") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "succinyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((+)-borneol) AnnotationAssertion( "0") @@ -21579,6 +21987,38 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((S)-methylmalonyl-CoA) + +AnnotationAssertion( "The (S)-enantiomer of methylmalonyl-CoA.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H40N7O19P3S") +AnnotationAssertion( "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1") +AnnotationAssertion( "MZFOKIKEPGUZEN-IBNUZSNCSA-N") +AnnotationAssertion( "867.60816") +AnnotationAssertion( "867.13125") +AnnotationAssertion( "C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12") +AnnotationAssertion( "CHEBI:11038") +AnnotationAssertion( "CHEBI:11068") +AnnotationAssertion( "CHEBI:18742") +AnnotationAssertion( "CHEBI:384") +AnnotationAssertion( "CHEBI:43874") +AnnotationAssertion( "KEGG:C00683") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-Methylmalonyl-CoA") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Methyl-3-oxopropanoyl-CoA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Methyl-3-oxopropionyl-CoA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-3-oxo-2-methylpropanoyl-CoA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-Methylmalonyl-coenzyme A") +AnnotationAssertion( "CHEBI:15466") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(S)-methylmalonyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glutaryl-CoA) AnnotationAssertion( "An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid.") @@ -21618,6 +22058,46 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (palmitoyl-CoA) + +AnnotationAssertion( "A long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A.") +AnnotationAssertion( "0") +AnnotationAssertion( "C37H66N7O17P3S") +AnnotationAssertion( "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1") +AnnotationAssertion( "MNBKLUUYKPBKDU-BBECNAHFSA-N") +AnnotationAssertion( "1005.945") +AnnotationAssertion( "1005.34488") +AnnotationAssertion( "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O") +AnnotationAssertion( "CHEBI:14397") +AnnotationAssertion( "CHEBI:14732") +AnnotationAssertion( "CHEBI:24543") +AnnotationAssertion( "CHEBI:7898") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78534") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1763-10-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1763-10-6") +AnnotationAssertion( "KEGG:C00154") +AnnotationAssertion( "KNApSAcK:C00007462") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Palmitoyl-CoA") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Coenzyme A, S-hexadecanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexadecanoyl-CoA") +AnnotationAssertion(Annotation( "ChemIDplus") "Palmitoyl coenzyme A") +AnnotationAssertion(Annotation( "ChemIDplus") "S-Palmitoylcoenzyme A") +AnnotationAssertion( "CHEBI:15525") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoyl-CoA") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (malonyl-CoA) AnnotationAssertion( "The S-malonyl derivative of coenzyme A.") @@ -21668,6 +22148,77 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (propionyl-CoA) + +AnnotationAssertion( "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C24H40N7O17P3S") +AnnotationAssertion( "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1") +AnnotationAssertion( "QAQREVBBADEHPA-IEXPHMLFSA-N") +AnnotationAssertion( "823.600") +AnnotationAssertion( "823.14143") +AnnotationAssertion( "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N") +AnnotationAssertion( "CHEBI:14904") +AnnotationAssertion( "CHEBI:14907") +AnnotationAssertion( "CHEBI:26295") +AnnotationAssertion( "CHEBI:8479") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:317-66-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:317-66-8") +AnnotationAssertion( "Chemspider:83731") +AnnotationAssertion( "DrugBank:DB02912") +AnnotationAssertion( "FooDB:FDB022529") +AnnotationAssertion( "HMDB:HMDB0001275") +AnnotationAssertion( "KEGG:C00100") +AnnotationAssertion( "PDBeChem:1VU") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12700259") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12824185") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15514053") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15518551") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1595124") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1819469") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2009071") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23435886") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24206647") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24497638") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24623648") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25398867") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26170412") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27227837") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27377381") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27557613") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27820805") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28189105") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28202954") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28760847") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29033250") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29056341") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29381332") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3003041") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:78167") +AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0363") +AnnotationAssertion( "Wikipedia:Propionyl-CoA") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propionyl-CoA") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propanoyl-CoA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propionyl coenzyme A") +AnnotationAssertion(Annotation( "ChemIDplus") "Propionyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "S-Propionyl-coenzym-A") +AnnotationAssertion(Annotation( "ChemIDplus") "S-Propionylcoenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "S-propanoyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "S-propanoyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "propanoyl-coenzyme A") +AnnotationAssertion( "CHEBI:15539") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "propionyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (prostaglandin E2) AnnotationAssertion( "Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins.") @@ -22564,6 +23115,31 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (4a-hydroxy-L-erythro-5,6,7,8-tetrahydrobiopterin) + +AnnotationAssertion( "A 4a-hydroxytetrahydrobiopterin which has R configuration at position 6 and in which the dihydroxypropyl substituent has L-erythro configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H15N5O4") +AnnotationAssertion( "InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1") +AnnotationAssertion( "KJKIEFUPAPPGBC-XXKOCQOQSA-N") +AnnotationAssertion( "257.247") +AnnotationAssertion( "257.11240") +AnnotationAssertion( "C1=2[C@@](N[C@H](CN1)[C@H]([C@H](C)O)O)(C(N=C(N2)N)=O)O") +AnnotationAssertion( "CHEBI:10926") +AnnotationAssertion( "CHEBI:136571") +AnnotationAssertion( "CHEBI:18604") +AnnotationAssertion( "CHEBI:254") +AnnotationAssertion( "KEGG:C15522") +AnnotationAssertion( "MetaCyc:CPD-5881") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(4aS,6R)-4a-hydroxy-L-erythro-5,6,7,8-tetrahydrobiopterin") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin") +AnnotationAssertion( "CHEBI:15642") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "4a-hydroxy-L-erythro-5,6,7,8-tetrahydrobiopterin") +SubClassOf( ) + # Class: (cyclobutanes) AnnotationAssertion( "Cyclobutane and its derivatives formed by substitution.") @@ -22724,6 +23300,57 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((R)-2,3-dihydroxy-3-methylbutanoic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H10O4") +AnnotationAssertion( "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1") +AnnotationAssertion( "JTEYKUFKXGDTEU-VKHMYHEASA-N") +AnnotationAssertion( "134.13050") +AnnotationAssertion( "134.05791") +AnnotationAssertion( "CC(C)(O)[C@@H](O)C(O)=O") +AnnotationAssertion( "CHEBI:10966") +AnnotationAssertion( "CHEBI:18645") +AnnotationAssertion( "CHEBI:305") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722372") +AnnotationAssertion( "KEGG:C04272") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,3-dihydroxy-3-methylbutanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2,3-Dihydroxy-isovaleric acid") +AnnotationAssertion( "CHEBI:15684") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(R)-2,3-dihydroxy-3-methylbutanoic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2,3-dihydroxy-3-methylbutanoic acid) + +AnnotationAssertion( "A dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H10O4") +AnnotationAssertion( "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)") +AnnotationAssertion( "JTEYKUFKXGDTEU-UHFFFAOYSA-N") +AnnotationAssertion( "134.13050") +AnnotationAssertion( "134.05791") +AnnotationAssertion( "CC(C)(O)C(O)C(O)=O") +AnnotationAssertion( "CHEBI:881") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1756569") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1756-18-9") +AnnotationAssertion( "KEGG:C04039") +AnnotationAssertion( "KNApSAcK:C00019678") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydroxy-3-methylbutanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-Dihydroxy-isovaleric acid") +AnnotationAssertion(Annotation( "ChEBI") "2,3-dihydroxy-3-methylbutyric acid") +AnnotationAssertion(Annotation( "ChemIDplus") "alpha,beta-Dihydroxyisovaleric acid") +AnnotationAssertion( "CHEBI:15689") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,3-dihydroxy-3-methylbutanoic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (aldose) AnnotationAssertion( "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals.") @@ -24030,6 +24657,69 @@ AnnotationAssertion(rdfs:label "(R) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-phospho-L-serine) + +AnnotationAssertion( "The L-enantiomer of O-phosphoserine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H8NO6P") +AnnotationAssertion( "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1") +AnnotationAssertion( "BZQFBWGGLXLEPQ-REOHCLBHSA-N") +AnnotationAssertion( "185.07252") +AnnotationAssertion( "185.00892") +AnnotationAssertion( "N[C@@H](COP(O)(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:12718") +AnnotationAssertion( "CHEBI:21966") +AnnotationAssertion( "CHEBI:7692") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1726826") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:407-41-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:407-41-0") +AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4120") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:675662") +AnnotationAssertion( "HMDB:HMDB0000272") +AnnotationAssertion( "KEGG:C01005") +AnnotationAssertion( "KNApSAcK:C00007287") +AnnotationAssertion( "MetaCyc:3-P-SERINE") +AnnotationAssertion( "PDBeChem:SEP") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1368590") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1550070") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16665799") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17765195") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20696157") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2190623") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22581076") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3924662") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:5583990") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6526818") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8017107") +AnnotationAssertion( "Patent:EP2444481") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726826") +AnnotationAssertion( "Wikipedia:3-phosphoserine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Phospho-L-serine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-phosphono-L-serine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(+)-L-serine dihydrogen phosphate (ester)") +AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-(phosphonooxy)propanoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(S)-2-amino-3-hydroxypropanoic acid 3-phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Phosphoserine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dexfosfoserine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-O-Phosphoserine") +AnnotationAssertion(Annotation( "ChemIDplus") "O-phosphoserine") +AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexfosfoserine") +AnnotationAssertion(Annotation( "ChEBI") "phosphoserine") +AnnotationAssertion( "CHEBI:15811") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phospho-L-serine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (D-arginine) AnnotationAssertion( "A D-alpha-amino acid that is the D-isomer of arginine.") @@ -24769,6 +25459,33 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-pyrroline-5-carboxylate) + +AnnotationAssertion( "A 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H6NO2") +AnnotationAssertion( "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1") +AnnotationAssertion( "DWAKNKKXGALPNW-UHFFFAOYSA-M") +AnnotationAssertion( "112.107") +AnnotationAssertion( "112.04040") +AnnotationAssertion( "N1=CCCC1C([O-])=O") +AnnotationAssertion( "CHEBI:11297") +AnnotationAssertion( "CHEBI:11689") +AnnotationAssertion( "CHEBI:19095") +AnnotationAssertion( "CHEBI:19873") +AnnotationAssertion( "CHEBI:26458") +AnnotationAssertion( "KEGG:C04322") +AnnotationAssertion(Annotation( "UniProt") "1-pyrroline-5-carboxylate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4-dihydro-2H-pyrrole-2-carboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:15893") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-pyrroline-5-carboxylate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (N-(long-chain-acyl)ethanolamine) AnnotationAssertion( "Any N-acylethanolamine in which the acyl group has a chain length of C12 or greater.") @@ -24875,6 +25592,7 @@ AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "beta-D-glucose") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "D-gluco-Hexose") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/") AnnotationAssertion( "CHEBI:15903") AnnotationAssertion( ) @@ -25675,6 +26393,38 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-phospho-D-glyceroyl dihydrogen phosphate) + +AnnotationAssertion( "The (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H8O10P2") +AnnotationAssertion( "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1") +AnnotationAssertion( "LJQLQCAXBUHEAZ-UWTATZPHSA-N") +AnnotationAssertion( "266.03714") +AnnotationAssertion( "265.95927") +AnnotationAssertion( "O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O") +AnnotationAssertion( "CHEBI:11881") +AnnotationAssertion( "CHEBI:1658") +AnnotationAssertion( "CHEBI:20189") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:38168-82-0") +AnnotationAssertion( "KEGG:C00236") +AnnotationAssertion( "KNApSAcK:C00019552") +AnnotationAssertion( "PDBeChem:X15") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Bisphospho-D-glycerate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Phospho-D-glyceroyl phosphate") +AnnotationAssertion( "CHEBI:16001") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phospho-D-glyceroyl dihydrogen phosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-lactate) AnnotationAssertion( "An optically active form of lactate having (R)-configuration.") @@ -26623,6 +27373,38 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (beta-D-fructofuranose 6-phosphate) + +AnnotationAssertion( "A D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1") +AnnotationAssertion( "BGWGXPAPYGQALX-ARQDHWQXSA-N") +AnnotationAssertion( "260.13578") +AnnotationAssertion( "260.02972") +AnnotationAssertion( "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O") +AnnotationAssertion( "CHEBI:10375") +AnnotationAssertion( "CHEBI:12352") +AnnotationAssertion( "CHEBI:22768") +AnnotationAssertion( "CHEBI:42378") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2334545") +AnnotationAssertion( "KEGG:C05345") +AnnotationAssertion( "KNApSAcK:C00019548") +AnnotationAssertion( "PDBeChem:F6P") +AnnotationAssertion( "Wikipedia:Fructose_6-phosphate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-fructofuranose 6-(dihydrogen phosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "6-O-phosphono-beta-D-fructofuranose") +AnnotationAssertion(Annotation( "PDBeChem") "FRUCTOSE-6-PHOSPHATE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-D-Fructose 6-phosphate") +AnnotationAssertion( "CHEBI:16084") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "beta-D-fructofuranose 6-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (isocitrate(3-)) AnnotationAssertion( "Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group.") @@ -26669,6 +27451,8 @@ AnnotationAssertion( "ChemIDplus") "CAS:14383-50-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2031") AnnotationAssertion( "PDBeChem:THJ") +AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0570") +AnnotationAssertion( "Wikipedia:Thiosulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfurothioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiosulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidosulfidosulfate(2-)") @@ -26679,6 +27463,9 @@ AnnotationAssertion(Annotation( "PDBeChem") "TETRATHIONATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiosulfate") AnnotationAssertion(Annotation( "IUPAC") "[SO3S](2-)") +AnnotationAssertion(Annotation( "ChEBI") "thiosulfate (S2O3(2-))") +AnnotationAssertion(Annotation( "ChEBI") "thiosulfate dianion") +AnnotationAssertion(Annotation( "ChEBI") "thiosulfate ion") AnnotationAssertion(Annotation( "ChemIDplus") "thiosulfate ion(2-)") AnnotationAssertion(Annotation( "ChemIDplus") "thiosulphate") AnnotationAssertion(Annotation( "IUPAC") "trioxido-1kappa(3)O-disulfate(S--S)(2-)") @@ -27017,6 +27804,7 @@ AnnotationAssertion(rdfs:label "amm SubClassOf( ) SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -27872,6 +28660,7 @@ SubClassOf( ) SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxide) @@ -28710,6 +29499,45 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-D-ribose 1-phosphate) + +AnnotationAssertion( "The 1-phospho derivative of alpha-D-ribose.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H11O8P") +AnnotationAssertion( "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1") +AnnotationAssertion( "YXJDFQJKERBOBM-TXICZTDVSA-N") +AnnotationAssertion( "230.10980") +AnnotationAssertion( "230.01915") +AnnotationAssertion( "OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O") +AnnotationAssertion( "CHEBI:10269") +AnnotationAssertion( "CHEBI:12329") +AnnotationAssertion( "CHEBI:12330") +AnnotationAssertion( "CHEBI:22412") +AnnotationAssertion( "CHEBI:45429") +AnnotationAssertion( "CHEBI:45482") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14075-00-4") +AnnotationAssertion( "DrugBank:DB03101") +AnnotationAssertion( "HMDB:HMDB0001489") +AnnotationAssertion( "KEGG:C00620") +AnnotationAssertion( "MetaCyc:RIBOSE-1P") +AnnotationAssertion( "PDBeChem:R1P") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:85832") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-D-Ribose 1-phosphate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-ribofuranose 1-(dihydrogen phosphate)") +AnnotationAssertion(Annotation( "ChEBI") "alpha-D-ribose 1-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-O-phosphono-alpha-D-ribofuranose") +AnnotationAssertion(Annotation( "ChEBI") "1-phospho-alpha-D-ribofuranose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Ribose 1-phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ribose 1-phosphate") +AnnotationAssertion( "CHEBI:16300") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-D-ribose 1-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nitrite) AnnotationAssertion( "The nitrogen oxoanion formed by loss of a proton from nitrous acid.") @@ -30156,6 +30984,34 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-acetyllactic acid) + +AnnotationAssertion( "A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8O4") +AnnotationAssertion( "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)") +AnnotationAssertion( "NMDWGEGFJUBKLB-UHFFFAOYSA-N") +AnnotationAssertion( "132.11462") +AnnotationAssertion( "132.04226") +AnnotationAssertion( "CC(=O)C(C)(O)C(O)=O") +AnnotationAssertion( "CHEBI:11495") +AnnotationAssertion( "CHEBI:19433") +AnnotationAssertion( "CHEBI:983") +AnnotationAssertion( "KEGG:C00900") +AnnotationAssertion( "KNApSAcK:C00019658") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-2-methyl-3-oxobutanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Acetolactate") +AnnotationAssertion( "CHEBI:16444") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-acetyllactic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (alanine) AnnotationAssertion( "An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2.") @@ -30200,6 +31056,53 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (oxaloacetate(2-)) + +AnnotationAssertion( "A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C4H2O5") +AnnotationAssertion( "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2") +AnnotationAssertion( "KHPXUQMNIQBQEV-UHFFFAOYSA-L") +AnnotationAssertion( "130.05568") +AnnotationAssertion( "129.99132") +AnnotationAssertion( "[O-]C(=O)CC(=O)C([O-])=O") +AnnotationAssertion( "CHEBI:12820") +AnnotationAssertion( "CHEBI:14703") +AnnotationAssertion( "CHEBI:24958") +AnnotationAssertion( "CHEBI:25731") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3605372") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:149-63-3") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1242579") +AnnotationAssertion( "KEGG:C00036") +AnnotationAssertion( "MetaCyc:OXALACETIC_ACID") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19793063") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21098488") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21175886") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21178163") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21185899") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21434608") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21495723") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21745184") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3605372") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxobutanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "oxalacetate") +AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate") +AnnotationAssertion(Annotation( "UniProt") "oxaloacetate") +AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate dianion") +AnnotationAssertion(Annotation( "ChemIDplus") "oxobutanedioate") +AnnotationAssertion(Annotation( "ChemIDplus") "oxobutanedioic acid, ion(2-)") +AnnotationAssertion(Annotation( "ChEBI") "oxosuccinate") +AnnotationAssertion( "CHEBI:16452") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "oxaloacetate(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (pantothenate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group.") @@ -31867,6 +32770,46 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (methylmalonyl-CoA) + +AnnotationAssertion( "A member of the class of malonyl-CoAs that is malonyl-CoA carrying a methyl group on the malony side chain.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H40N7O19P3S") +AnnotationAssertion( "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1") +AnnotationAssertion( "MZFOKIKEPGUZEN-FBMOWMAESA-N") +AnnotationAssertion( "867.60700") +AnnotationAssertion( "867.13125") +AnnotationAssertion( "CC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12") +AnnotationAssertion( "CHEBI:14604") +AnnotationAssertion( "CHEBI:19683") +AnnotationAssertion( "CHEBI:6882") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1264-45-5") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1264-45-5") +AnnotationAssertion( "HMDB:HMDB0001269") +AnnotationAssertion( "KEGG:C02557") +AnnotationAssertion( "MetaCyc:Methylmalonyl-CoA") +AnnotationAssertion( "PDBeChem:MCA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24329397") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24568291") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:78364") +AnnotationAssertion( "Wikipedia:Methylmalonyl-CoA") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylmalonyl-CoA") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Methylmalonyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "2-methyl-3-oxopropanoyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "2-methylmalonyl-CoA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylmalonyl coemzyme A") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylmalonyl coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "methylmalonyl coenzyme A") +AnnotationAssertion( "CHEBI:16625") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "methylmalonyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (vanillate) AnnotationAssertion( "A methoxybenzoate that is the conjugate base of vanillic acid.") @@ -32020,6 +32963,39 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (preuroporphyrinogen) + +AnnotationAssertion( "0") +AnnotationAssertion( "C40H46N4O17") +AnnotationAssertion( "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)") +AnnotationAssertion( "WDFJYRZCZIUBPR-UHFFFAOYSA-N") +AnnotationAssertion( "854.81000") +AnnotationAssertion( "854.28580") +AnnotationAssertion( "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O") +AnnotationAssertion( "CHEBI:14423") +AnnotationAssertion( "CHEBI:24716") +AnnotationAssertion( "CHEBI:5809") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209089") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71861-60-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:71861-60-4") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73023-76-4") +AnnotationAssertion( "KEGG:C01024") +AnnotationAssertion( "KNApSAcK:C00007374") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "preuroporphyrinogen") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(hydroxymethyl)bilane") +AnnotationAssertion(Annotation( "ChEBI") "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxymethylbilane") +AnnotationAssertion( "CHEBI:16645") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "preuroporphyrinogen") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (carbohydrate) AnnotationAssertion( "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates.") @@ -32123,6 +33099,38 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glycerate) + +AnnotationAssertion( "A glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C3H5O4") +AnnotationAssertion( "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1") +AnnotationAssertion( "RBNPOMFGQQGHHO-UWTATZPHSA-M") +AnnotationAssertion( "105.06940") +AnnotationAssertion( "105.01933") +AnnotationAssertion( "OC[C@@H](O)C([O-])=O") +AnnotationAssertion( "CHEBI:10999") +AnnotationAssertion( "CHEBI:12985") +AnnotationAssertion( "CHEBI:21027") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6114954") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1146853") +AnnotationAssertion( "HMDB:HMDB0000139") +AnnotationAssertion( "KEGG:C00258") +AnnotationAssertion( "MetaCyc:GLYCERATE") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6114954") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,3-dihydroxypropanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "(R)-glycerate") +AnnotationAssertion(Annotation( "UniProt") "(R)-glycerate") +AnnotationAssertion(Annotation( "ChEBI") "(R)-glycerate anion") +AnnotationAssertion(Annotation( "HMDB") "alpha,beta-Hydroxypropionate") +AnnotationAssertion( "CHEBI:16659") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glycerate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (prephenic acid) AnnotationAssertion( "An oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1.") @@ -34017,6 +35025,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-O-(alk-1-enyl)-2-acyl-sn-glycerolipid") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (guanosine) @@ -34367,6 +35376,79 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-methylnicotinamide) + +AnnotationAssertion( "A pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent.") +AnnotationAssertion( "+1") +AnnotationAssertion( "C7H9N2O") +AnnotationAssertion( "InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1") +AnnotationAssertion( "LDHMAVIPBRSVRG-UHFFFAOYSA-O") +AnnotationAssertion( "137.161") +AnnotationAssertion( "137.07094") +AnnotationAssertion( "C[N+]1=CC(=CC=C1)C(N)=O") +AnnotationAssertion( "CHEBI:11267") +AnnotationAssertion( "CHEBI:18635") +AnnotationAssertion( "CHEBI:646") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3106-60-3") +AnnotationAssertion( "Chemspider:444") +AnnotationAssertion( "FooDB:FDB022188") +AnnotationAssertion( "HMDB:HMDB0000699") +AnnotationAssertion( "KEGG:C02918") +AnnotationAssertion( "KNApSAcK:C00052106") +AnnotationAssertion( "MetaCyc:CPD-396") +AnnotationAssertion( "PDBeChem:8GC") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10644906") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11199218") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11952169") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12829005") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12856834") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:145178") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:160917") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16197374") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17641676") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17826027") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18373238") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18953089") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19307696") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22932811") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25129409") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25552403") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26066674") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26115505") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28443021") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28720493") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33317539") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33442746") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33523930") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6215856") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6448542") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3540351") +AnnotationAssertion( "Wikipedia:1-Methylnicotinamide") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Methylnicotinamide") +AnnotationAssertion(Annotation( "UniProt") "1-methylnicotinamide") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carbamoyl-1-methylpyridinium") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl nicotinamide") +AnnotationAssertion(Annotation( "ChEBI") "1-methylnicotinamide cation") +AnnotationAssertion(Annotation( "ChemIDplus") "3-(aminocarbonyl)-1-methylpyridinium") +AnnotationAssertion(Annotation( "HMDB") "3-carbamoyl-1-methylpyridin-1-ium") +AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-Methylnicotinamide") +AnnotationAssertion(Annotation( "HMDB") "N(1)-methylnicotinamide") +AnnotationAssertion(Annotation( "HMDB") "N-1-methylnicotinamide") +AnnotationAssertion(Annotation( "ChemIDplus") "Trigonellinamide") +AnnotationAssertion( "CHEBI:16797") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-methylnicotinamide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (16alpha-hydroxy steroid) AnnotationAssertion( "A 16-hydroxy steroid in which the hydroxy group at position 16 has alpha-configuration.") @@ -34577,6 +35659,32 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (acyl monophosphate) + +AnnotationAssertion( "An organic phosphate ester or anhydride formed by condensation of phosphoric acid with a carboxylic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "CH2O5PR") +AnnotationAssertion( "124.99730") +AnnotationAssertion( "124.96398") +AnnotationAssertion( "OP(O)(=O)OC([*])=O") +AnnotationAssertion( "CHEBI:13246") +AnnotationAssertion( "CHEBI:13725") +AnnotationAssertion( "CHEBI:22222") +AnnotationAssertion( "CHEBI:2454") +AnnotationAssertion( "KEGG:C02133") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acyl phosphate") +AnnotationAssertion(Annotation( "ChEBI") "acyl monophosphate ester") +AnnotationAssertion(Annotation( "ChEBI") "acyl monophosphate esters") +AnnotationAssertion(Annotation( "ChEBI") "acyl monophosphates") +AnnotationAssertion(Annotation( "ChEBI") "acyl phosphates") +AnnotationAssertion( "CHEBI:16826") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "acyl monophosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (corticosterone) AnnotationAssertion( "A 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands.") @@ -37221,6 +38329,52 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-phosphoglyceric acid) + +AnnotationAssertion( "A monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)") +AnnotationAssertion( "OSJPPGNTCRNQQC-UHFFFAOYSA-N") +AnnotationAssertion( "186.05724") +AnnotationAssertion( "185.99294") +AnnotationAssertion( "OC(COP(O)(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:11882") +AnnotationAssertion( "CHEBI:1659") +AnnotationAssertion( "CHEBI:24345") +AnnotationAssertion( "CHEBI:40016") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:820-11-1") +AnnotationAssertion( "Chemspider:704") +AnnotationAssertion( "DrugBank:DB04510") +AnnotationAssertion( "HMDB:HMDB0000807") +AnnotationAssertion( "KEGG:C00597") +AnnotationAssertion( "KNApSAcK:C00007286") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726829") +AnnotationAssertion( "Wikipedia:3-Phosphoglyceric_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-(phosphonooxy)propanoic acid") +AnnotationAssertion(Annotation( "UniProt") "3-phosphoglyceric acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "3-(dihydrogen phosphate)Glycerate") +AnnotationAssertion(Annotation( "HMDB") "3-(dihydrogen phosphate)Glyceric acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Phosphoglycerate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DL-Glycerate 3-phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycerate 3-phosphate") +AnnotationAssertion(Annotation( "HMDB") "Glyceric acid 3-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "glycerate 3-phosphates") +AnnotationAssertion( "CHEBI:17050") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phosphoglyceric acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (fluoride) AnnotationAssertion( "-1") @@ -38107,6 +39261,52 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glyceraldehyde 3-phosphate) + +AnnotationAssertion( "An aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7O6P") +AnnotationAssertion( "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)") +AnnotationAssertion( "LXJXRIRHZLFYRP-UHFFFAOYSA-N") +AnnotationAssertion( "170.05784") +AnnotationAssertion( "169.99802") +AnnotationAssertion( "[H]C(=O)C(O)COP(O)(O)=O") +AnnotationAssertion( "CHEBI:14333") +AnnotationAssertion( "CHEBI:5446") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725008") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142-10-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:142-10-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:591-59-3") +AnnotationAssertion( "DrugBank:DB02263") +AnnotationAssertion( "HMDB:HMDB0001112") +AnnotationAssertion( "KEGG:C00661") +AnnotationAssertion( "KNApSAcK:C00007285") +AnnotationAssertion( "MetaCyc:CPD0-2032") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725008") +AnnotationAssertion( "Wikipedia:3-phosphoglyceraldehyde") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-oxopropyl dihydrogen phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyceraldehyde 3-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-3-(phosphonooxy)propanal") +AnnotationAssertion(Annotation( "ChemIDplus") "3-phosphoglyceraldehyde") +AnnotationAssertion(Annotation( "HMDB") "DL-Glyceraldehyde 3-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "GAP") +AnnotationAssertion(Annotation( "ChEBI") "Glycerinaldehyd-3-phosphat") +AnnotationAssertion(Annotation( "ChEBI") "Glyzerinaldehyd-3-phosphat") +AnnotationAssertion(Annotation( "ChEBI") "gliceraldehido-3-fosfato") +AnnotationAssertion(Annotation( "ChEBI") "glyceraldehyde 3-(dihydrogen phosphate)") +AnnotationAssertion(Annotation( "ChEBI") "glyceraldehyde-3-phosphate") +AnnotationAssertion( "CHEBI:17138") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glyceraldehyde 3-phosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (putrescine) AnnotationAssertion( "A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh.") @@ -39452,7 +40652,7 @@ SubClassOf( ObjectSomeValuesFrom( (polyfluoroalkyl substance) -AnnotationAssertion( "An organofluorine compound that has multiple fluorine atoms attached to an alkyl chain (but atleast one of the carbon atoms in the chain is not fully fluorinated).") +AnnotationAssertion( "An organofluorine compound that has multiple fluorine atoms attached to an alkyl chain (but at least one of the carbon atoms in the chain is not fully fluorinated).") AnnotationAssertion( "Wikipedia:Per-_and_polyfluoroalkyl_substances") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PFAS") @@ -41286,6 +42486,51 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glyceraldehyde) + +AnnotationAssertion( "The D-enantiomer of glyceraldehyde.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6O3") +AnnotationAssertion( "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1") +AnnotationAssertion( "MNQZXJOMYWMBOU-VKHMYHEASA-N") +AnnotationAssertion( "90.07794") +AnnotationAssertion( "90.03169") +AnnotationAssertion( "[H]C(=O)[C@H](O)CO") +AnnotationAssertion( "CHEBI:12982") +AnnotationAssertion( "CHEBI:21025") +AnnotationAssertion( "CHEBI:39973") +AnnotationAssertion( "CHEBI:4186") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720474") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5726453") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:367-47-5") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:453-17-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:453-17-8") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:453-17-8") +AnnotationAssertion( "ECMDB:ECMDB01051") +AnnotationAssertion( "KEGG:C00577") +AnnotationAssertion( "PDBeChem:3GR") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720474") +AnnotationAssertion( "YMDB:YMDB00575") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,3-dihydroxypropanal") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glyceraldehyde") +AnnotationAssertion(Annotation( "UniProt") "D-glyceraldehyde") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "D-(+)-glyceraldehyde") +AnnotationAssertion(Annotation( "ChEBI") "D-2,3-dihydroxypropanal") +AnnotationAssertion(Annotation( "ChEBI") "D-2,3-dihydroxypropionaldehyde") +AnnotationAssertion(Annotation( "ChEBI") "D-aldotriose") +AnnotationAssertion(Annotation( "ChEBI") "D-glycerose") +AnnotationAssertion(Annotation( "PDBeChem") "GLYCERALDEHYDE") +AnnotationAssertion( "CHEBI:17378") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glyceraldehyde") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (porphobilinogen) AnnotationAssertion( "A dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively.") @@ -41386,6 +42631,31 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((S)-1-pyrroline-5-carboxylate) + +AnnotationAssertion( "A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H6NO2") +AnnotationAssertion( "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1") +AnnotationAssertion( "DWAKNKKXGALPNW-BYPYZUCNSA-M") +AnnotationAssertion( "112.10720") +AnnotationAssertion( "112.04040") +AnnotationAssertion( "[O-]C(=O)[C@@H]1CCC=N1") +AnnotationAssertion( "CHEBI:12409") +AnnotationAssertion( "CHEBI:18727") +AnnotationAssertion( "HMDB:HMDB0001301") +AnnotationAssertion( "KEGG:C03912") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate") +AnnotationAssertion(Annotation( "UniProt") "(S)-1-pyrroline-5-carboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "S-1-pyrroline-5-carboxylate") +AnnotationAssertion( "CHEBI:17388") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(S)-1-pyrroline-5-carboxylate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (4-pyridoxic acid) AnnotationAssertion( "A methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine.") @@ -41710,10 +42980,10 @@ SubClassOf( "A glycerophosphoethanolamine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position.") AnnotationAssertion( "0") -AnnotationAssertion( "C8H14NO7P") +AnnotationAssertion( "C8H14NO7PR2") AnnotationAssertion( "267.173") AnnotationAssertion( "267.05079") -AnnotationAssertion( "C(OC[C@H](COP(OCCN)(=O)O)OC(*)=O)=C*") +AnnotationAssertion( "[H]C([*])=C([H])OC[C@H](COP(O)(=O)OCCN)OC([*])=O") AnnotationAssertion( "CHEBI:11234") AnnotationAssertion( "CHEBI:12681") AnnotationAssertion( "CHEBI:18998") @@ -41744,7 +43014,7 @@ SubClassOf( ObjectSomeValuesFrom( "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group.") AnnotationAssertion( "0") AnnotationAssertion( "CHOR") -AnnotationAssertion( "29.01800") +AnnotationAssertion( "29.018") AnnotationAssertion( "29.00274") AnnotationAssertion( "[H]C([*])=O") AnnotationAssertion( "CHEBI:13432") @@ -41855,6 +43125,58 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-palmitoyl-L-carnitine) + +AnnotationAssertion( "An O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl).") +AnnotationAssertion( "0") +AnnotationAssertion( "C23H45NO4") +AnnotationAssertion( "InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1") +AnnotationAssertion( "XOMRRQXKHMYMOC-OAQYLSRUSA-N") +AnnotationAssertion( "399.60770") +AnnotationAssertion( "399.33486") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C") +AnnotationAssertion( "CHEBI:13150") +AnnotationAssertion( "CHEBI:21369") +AnnotationAssertion( "CHEBI:6281") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2364-67-2") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2364-67-2") +AnnotationAssertion( "HMDB:HMDB0000222") +AnnotationAssertion( "KEGG:C02990") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA07070004") +AnnotationAssertion( "MetaCyc:CPD-419") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11211104") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1328655") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2331016") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24057015") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24321516") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2829871") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9048248") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4152034") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate") +AnnotationAssertion(Annotation( "IUPAC") "(3R)-3-palmitoyloxy-4-(trimethylammonio)butanoate") +AnnotationAssertion(Annotation( "HMDB") "Hexadecanoyl-L-carnitine") +AnnotationAssertion(Annotation( "HMDB") "Hexadecenoyl carnitine") +AnnotationAssertion(Annotation( "HMDB") "L-Carnitine palmitoyl ester") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Palmitoylcarnitine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "L-Palmitoylcarnitine") +AnnotationAssertion(Annotation( "UniProt") "O-hexadecanoyl-(R)-carnitine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "O-hexadecanoyl-R-carnitine") +AnnotationAssertion(Annotation( "HMDB") "Palmitoyl-L-carnitine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "Palmitoylcarnitine") +AnnotationAssertion(Annotation( "MetaCyc") "hexadecanoylcarnitine") +AnnotationAssertion( "CHEBI:17490") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-palmitoyl-L-carnitine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cholesteryl beta-D-glucoside) AnnotationAssertion( "0") @@ -43776,6 +45098,37 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-D-glucose 6-phosphate) + +AnnotationAssertion( "A D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1") +AnnotationAssertion( "NBSCHQHZLSJFNQ-DVKNGEFBSA-N") +AnnotationAssertion( "260.13578") +AnnotationAssertion( "260.02972") +AnnotationAssertion( "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:10245") +AnnotationAssertion( "CHEBI:12321") +AnnotationAssertion( "CHEBI:22389") +AnnotationAssertion( "CHEBI:42748") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1914852") +AnnotationAssertion( "DrugBank:DB02007") +AnnotationAssertion( "KEGG:C00668") +AnnotationAssertion( "PDBeChem:G6P") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-D-Glucose 6-phosphate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-glucopyranose 6-(dihydrogen phosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "6-O-phosphono-alpha-D-glucopyranose") +AnnotationAssertion(Annotation( "PDBeChem") "ALPHA-D-GLUCOSE-6-PHOSPHATE") +AnnotationAssertion( "CHEBI:17665") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-D-glucose 6-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ribonucleoside diphosphate) AnnotationAssertion( "0") @@ -43810,6 +45163,41 @@ AnnotationAssertion( "octadecatrienoylcarnitine") SubClassOf( ) +# Class: (carbamoyl phosphate) + +AnnotationAssertion( "0") +AnnotationAssertion( "CH4NO5P") +AnnotationAssertion( "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)") +AnnotationAssertion( "FFQKYPRQEYGKAF-UHFFFAOYSA-N") +AnnotationAssertion( "141.01996") +AnnotationAssertion( "140.98271") +AnnotationAssertion( "NC(=O)OP(O)(O)=O") +AnnotationAssertion( "CHEBI:13942") +AnnotationAssertion( "CHEBI:23005") +AnnotationAssertion( "CHEBI:3389") +AnnotationAssertion( "CHEBI:41567") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:590-55-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:590-55-6") +AnnotationAssertion( "KEGG:C00169") +AnnotationAssertion( "KNApSAcK:C00007513") +AnnotationAssertion( "PDBeChem:CP") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbamoyl phosphate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbamoyl dihydrogen phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "Carbamyl phosphate") +AnnotationAssertion(Annotation( "PDBeChem") "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER") +AnnotationAssertion(Annotation( "ChEBI") "aminocarbonyl dihydrogen phosphate") +AnnotationAssertion(Annotation( "CBN") "carbamic phosphoric monoanhydride") +AnnotationAssertion(Annotation( "CBN") "monocarbamoyl phosphate") +AnnotationAssertion( "CHEBI:17672") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "carbamoyl phosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (CTP) AnnotationAssertion( "0") @@ -44384,6 +45772,47 @@ AnnotationAssertion( "(4E,8E,10E-d18:3)sphingosine") SubClassOf( ) +# Class: (9H-xanthine) + +AnnotationAssertion( "An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O2") +AnnotationAssertion( "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)") +AnnotationAssertion( "LRFVTYWOQMYALW-UHFFFAOYSA-N") +AnnotationAssertion( "152.11102") +AnnotationAssertion( "152.03343") +AnnotationAssertion( "O=c1[nH]c2[nH]cnc2c(=O)[nH]1") +AnnotationAssertion( "CHEBI:10059") +AnnotationAssertion( "CHEBI:27317") +AnnotationAssertion( "CHEBI:46377") +AnnotationAssertion( "BPDB:2153") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:609330") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-89-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-89-6") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:69-89-6") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:913730") +AnnotationAssertion( "HMDB:HMDB0000292") +AnnotationAssertion( "KEGG:C00385") +AnnotationAssertion( "PDBeChem:XAN") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:609330") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,9-dihydro-1H-purine-2,6-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,6-dihydroxypurine") +AnnotationAssertion(Annotation( "ChemIDplus") "2,6-dioxo-1,2,3,6-tetrahydropurine") +AnnotationAssertion(Annotation( "ChemIDplus") "9H-purine-2,6-(1H,3H)-dione") +AnnotationAssertion(Annotation( "PDBeChem") "XANTHINE") +AnnotationAssertion(Annotation( "CBN") "Xan") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xanthine") +AnnotationAssertion(Annotation( "ChemIDplus") "purine-2(3H),6(1H)-dione") +AnnotationAssertion(Annotation( "UniProt") "xanthine") +AnnotationAssertion( "CHEBI:17712") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "9H-xanthine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (lactose) AnnotationAssertion( "A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form.") @@ -44952,6 +46381,53 @@ AnnotationAssertion(rdfs:label "cer SubClassOf( ) SubClassOf( ) +# Class: (7,9-dihydro-1H-purine-2,6,8(3H)-trione) + +AnnotationAssertion( "An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-N") +AnnotationAssertion( "168.11042") +AnnotationAssertion( "168.02834") +AnnotationAssertion( "O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1") +AnnotationAssertion( "CHEBI:46455") +AnnotationAssertion( "CHEBI:9885") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:156158") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-93-2") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:69-93-2") +AnnotationAssertion( "DrugBank:DB01696") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:241332") +AnnotationAssertion( "HMDB:HMDB0000289") +AnnotationAssertion( "KEGG:C00366") +AnnotationAssertion( "KNApSAcK:C00007301") +AnnotationAssertion( "MetaCyc:URATE") +AnnotationAssertion( "PDBeChem:URC") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:156158") +AnnotationAssertion( "Wikipedia:Uric_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,9-dihydro-1H-purine-2,6,8(3H)-trione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,6,8-trioxopurine") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,6,8-trioxypurine") +AnnotationAssertion(Annotation( "PDBeChem") "URIC ACID") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Urate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uric acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "purine-2,6,8(1H,3H,9H)-trione") +AnnotationAssertion(Annotation( "UniProt") "urate") +AnnotationAssertion( "CHEBI:17775") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "7,9-dihydro-1H-purine-2,6,8(3H)-trione") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (lumichrome) AnnotationAssertion( "A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution.") @@ -45136,6 +46612,43 @@ AnnotationAssertion(rdfs:label "org SubClassOf( ) SubClassOf( ) +# Class: (3-phospho-D-glyceric acid) + +AnnotationAssertion( "The D-enantiomer of 3-phosphoglyceric acid") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1") +AnnotationAssertion( "OSJPPGNTCRNQQC-UWTATZPHSA-N") +AnnotationAssertion( "186.05720") +AnnotationAssertion( "185.99294") +AnnotationAssertion( "O[C@H](COP(O)(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:11879") +AnnotationAssertion( "CHEBI:11880") +AnnotationAssertion( "CHEBI:12987") +AnnotationAssertion( "CHEBI:1657") +AnnotationAssertion( "CHEBI:21029") +AnnotationAssertion( "KEGG:C00197") +AnnotationAssertion( "KNApSAcK:C00019551") +AnnotationAssertion( "MetaCyc:G3P") +AnnotationAssertion( "PDBeChem:3PG") +AnnotationAssertion( "Wikipedia:3-Phosphoglyceric_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Phospho-(R)-glycerate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Phospho-D-glycerate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Phosphoglycerate") +AnnotationAssertion(Annotation( "ChEBI") "3-phospho-D-glycerate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glycerate 3-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "D-glycerate 3-phosphate") +AnnotationAssertion( "CHEBI:17794") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phospho-D-glyceric acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (alpha-ketoglutarate-13C4) AnnotationAssertion( "0") @@ -45494,6 +47007,49 @@ AnnotationAssertion(rdfs:label "gen SubClassOf( ) SubClassOf( ) +# Class: (2-phospho-D-glyceric acid) + +AnnotationAssertion( "A 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1") +AnnotationAssertion( "GXIURPTVHJPJLF-UWTATZPHSA-N") +AnnotationAssertion( "186.05720") +AnnotationAssertion( "185.99294") +AnnotationAssertion( "OC[C@@H](OP(O)(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:11651") +AnnotationAssertion( "CHEBI:1267") +AnnotationAssertion( "CHEBI:12986") +AnnotationAssertion( "CHEBI:21028") +AnnotationAssertion( "CHEBI:39868") +AnnotationAssertion( "DrugBank:DB03465") +AnnotationAssertion( "HMDB:HMDB0003391") +AnnotationAssertion( "KEGG:C00631") +AnnotationAssertion( "KNApSAcK:C00000123") +AnnotationAssertion( "MetaCyc:2-PG") +AnnotationAssertion( "PDBeChem:2PG") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15299448") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22750626") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24430205") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726823") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "2-PHOSPHOGLYCERIC ACID") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Phospho-D-glycerate") +AnnotationAssertion(Annotation( "ChEBI") "2-phospho-D-glycerate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glycerate 2-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "D-glycerate 2-phosphate") +AnnotationAssertion( "CHEBI:17835") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-phospho-D-glyceric acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (biphenyl-4-amine) AnnotationAssertion( "An aminobiphenyl that is biphenyl substituted by an amino group at position 4.") @@ -45856,6 +47412,9 @@ AnnotationAssertion(Annotation( "ChemIDplus") "CAS:456-23-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326508") AnnotationAssertion( "KEGG:C00156") +AnnotationAssertion( "MetaCyc:4-hydroxybenzoate") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35585492") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36161690") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3589159") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0104") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybenzoate") @@ -46783,6 +48342,33 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (aralkylamine) + +AnnotationAssertion( "An alkylamine in which the alkyl group is substituted by an aromatic group.") +AnnotationAssertion( "0") +AnnotationAssertion( "CH4NR") +AnnotationAssertion( "30.049") +AnnotationAssertion( "30.03437") +AnnotationAssertion( "NC[*]") +AnnotationAssertion( "CHEBI:13816") +AnnotationAssertion( "CHEBI:13860") +AnnotationAssertion( "CHEBI:22615") +AnnotationAssertion( "CHEBI:2802") +AnnotationAssertion( "CHEBI:2861") +AnnotationAssertion( "KEGG:C01890") +AnnotationAssertion( "MetaCyc:Arylalkylamines") +AnnotationAssertion( "Wikipedia:Arylalkylamine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aralkylamine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arylalkylamine") +AnnotationAssertion(Annotation( "ChEBI") "aralkylamines") +AnnotationAssertion( "CHEBI:18000") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "aralkylamine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (NADP(+)) AnnotationAssertion( "+1") @@ -50358,6 +51944,57 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-phenylethylamine) + +AnnotationAssertion( "A phenylethylamine having the phenyl substituent at the 2-position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H11N") +AnnotationAssertion( "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2") +AnnotationAssertion( "BHHGXPLMPWCGHP-UHFFFAOYSA-N") +AnnotationAssertion( "121.17960") +AnnotationAssertion( "121.08915") +AnnotationAssertion( "NCCc1ccccc1") +AnnotationAssertion( "CHEBI:14782") +AnnotationAssertion( "CHEBI:25965") +AnnotationAssertion( "CHEBI:8063") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:507488") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64-04-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64-04-0") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:64-04-0") +AnnotationAssertion( "DrugBank:DB04325") +AnnotationAssertion( "ECMDB:ECMDB02654") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50120") +AnnotationAssertion( "HMDB:HMDB0012275") +AnnotationAssertion( "KEGG:C05332") +AnnotationAssertion( "KNApSAcK:C00001426") +AnnotationAssertion( "PDBeChem:PEA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20390105") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21191624") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23225177") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23564683") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7906896") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:507488") +AnnotationAssertion( "Wikipedia:2-phenylethylamine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Phenylethylamine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenylethanamine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenethylamine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylethylamine") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzeneethanamine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Phenylethylamine") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-aminoethylbenzene") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-phenethylamine") +AnnotationAssertion( "CHEBI:18397") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-phenylethylamine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phenylacetate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid.") @@ -50663,6 +52300,33 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((2S)-2-hydroxy-2-methyl-3-oxobutanoic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8O4") +AnnotationAssertion( "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1") +AnnotationAssertion( "NMDWGEGFJUBKLB-YFKPBYRVSA-N") +AnnotationAssertion( "132.11462") +AnnotationAssertion( "132.04226") +AnnotationAssertion( "CC(=O)[C@](C)(O)C(O)=O") +AnnotationAssertion( "CHEBI:11033") +AnnotationAssertion( "CHEBI:18731") +AnnotationAssertion( "CHEBI:374") +AnnotationAssertion( "KEGG:C06010") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Acetolactate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Hydroxy-2-methyl-3-oxobutanoate") +AnnotationAssertion(Annotation( "ChEBI") "(S)-2-acetolactate") +AnnotationAssertion(Annotation( "ChEBI") "(S)-2-hydroxy-2-methyl-3-oxobutanoate") +AnnotationAssertion( "CHEBI:18409") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (magnesium(2+)) AnnotationAssertion( "+2") @@ -51740,6 +53404,16 @@ AnnotationAssertion(rdfs:label "ph SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-pyrrolinecarboxylic acid) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-pyrrolinecarboxylic acids") +AnnotationAssertion( "CHEBI:19098") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-pyrrolinecarboxylic acid") +SubClassOf( ) +SubClassOf( ) + # Class: (branched-chain keto acid) AnnotationAssertion( "An oxo carboxylic acid in which the parent hydrocarbon chain has one or more alkyl substituents. Derivatives formed from the first step in the metabolism of branched-chain amino acids and can provide important information on animal health and disease.") @@ -52176,6 +53850,23 @@ AnnotationAssertion(rdfs:label "(2, SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-(Z)-alk-1-enyl-2-lyso-sn-glycerolipid) + +AnnotationAssertion( "A plasmalogen that has no fatty acyl chain at sn-2 and where the glycerolipid is not defined, R3 can be H or a phospholipid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8O3R2") +AnnotationAssertion( "116.115") +AnnotationAssertion( "116.04734") +AnnotationAssertion( "O(C[C@@H](CO/C=C\\*)O)*") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10085103") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a 1-(1Z-alkenyl)-sn-glycerolipid") +AnnotationAssertion(Annotation( "SUBMITTER") "lysoplasmalogen") +AnnotationAssertion( "CHEBI:193594") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-(Z)-alk-1-enyl-2-lyso-sn-glycerolipid") +SubClassOf( ) + # Class: (2,5-bis(aziridin-1-yl)-1,4-benzoquinone) AnnotationAssertion( "A member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups.") @@ -54134,6 +55825,36 @@ AnnotationAssertion( "sulfoxide") SubClassOf( ) +# Class: (S-palmitoyl amino acid) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:22064") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "S-palmitoyl amino acid") +SubClassOf( ) + +# Class: (S-palmitoyl-L-cysteine) + +AnnotationAssertion( "A palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H37NO3S") +AnnotationAssertion( "InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1") +AnnotationAssertion( "FRAMWPHPFIXRCP-KRWDZBQOSA-N") +AnnotationAssertion( "359.56700") +AnnotationAssertion( "359.24942") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O") +AnnotationAssertion( "CHEBI:44727") +AnnotationAssertion( "DrugBank:DB08342") +AnnotationAssertion( "PDBeChem:P1L") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "S-hexadecanoyl-L-cysteine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:22065") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "S-palmitoyl-L-cysteine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) + # Class: (purine-6-thiol) AnnotationAssertion( "A thiol that is the tautomer of mercaptopurine.") @@ -54985,6 +56706,33 @@ AnnotationAssertion( "aminoimidazole") SubClassOf( ) +# Class: (2-phenylethanaminium) + +AnnotationAssertion( "The cation obtained by protonation of the amino group of 2-phenylethylamine.") +AnnotationAssertion( "+1") +AnnotationAssertion( "C8H12N") +AnnotationAssertion( "InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1") +AnnotationAssertion( "BHHGXPLMPWCGHP-UHFFFAOYSA-O") +AnnotationAssertion( "122.18760") +AnnotationAssertion( "122.09643") +AnnotationAssertion( "[NH3+]CCc1ccccc1") +AnnotationAssertion( "CHEBI:45001") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3539103") +AnnotationAssertion( "PDBeChem:PEA") +AnnotationAssertion(Annotation( "ChEMBL") "PMID:10476872") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenylethanaminium") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "2-phenylethylamine") +AnnotationAssertion(Annotation( "ChEBI") "2-phenylethylammonium") +AnnotationAssertion(Annotation( "ChEMBL") "Phenethyl-ammonium") +AnnotationAssertion( "CHEBI:225237") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-phenylethanaminium") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (4-aminofolic acid) AnnotationAssertion( "0") @@ -55714,6 +57462,27 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (urobilinogen(2-)) + +AnnotationAssertion( "Major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C33H42N4O6") +AnnotationAssertion( "InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2") +AnnotationAssertion( "OBHRVMZSZIDDEK-UHFFFAOYSA-L") +AnnotationAssertion( "590.722") +AnnotationAssertion( "590.31153") +AnnotationAssertion( "C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-17978") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:38172624") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "urobilinogen") +AnnotationAssertion( "CHEBI:228218") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "urobilinogen(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (beta-alanine derivative) AnnotationAssertion( "chebi_ontology") @@ -55723,6 +57492,23 @@ AnnotationAssertion(rdfs:label "bet SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (NMR chemical shift reference compound) + +AnnotationAssertion( "Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift reference compounds") +AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift standard") +AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift standards") +AnnotationAssertion(Annotation( "ChEBI") "NMR internal standard") +AnnotationAssertion(Annotation( "ChEBI") "NMR internal standards") +AnnotationAssertion(Annotation( "ChEBI") "NMR reference standard") +AnnotationAssertion(Annotation( "ChEBI") "NMR reference standards") +AnnotationAssertion( "CHEBI:228364") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "NMR chemical shift reference compound") +SubClassOf( ) +SubClassOf( ) + # Class: (amino-acid betaine) AnnotationAssertion( "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries methyl substituents and bears no hydrogen atoms.") @@ -56042,6 +57828,21 @@ AnnotationAssertion( "butanediols") SubClassOf( ) +# Class: (D-hexose 6-phosphate(2-)) + +AnnotationAssertion( "A D-hexose phosphate(2-) that is the conjugate base of D-hexose 6-phosphate resulting from the deprotonation of the phosphate OH groups; Major microspecies at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H11O9P") +AnnotationAssertion( "258.11990") +AnnotationAssertion( "258.01517") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a D-hexose 6-phosphate") +AnnotationAssertion( "CHEBI:229467") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-hexose 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (butanone) AnnotationAssertion( "Any ketone that is butane substituted by an oxo group at unspecified position.") @@ -56052,6 +57853,25 @@ AnnotationAssertion( "butanone") SubClassOf( ) +# Class: (sulbactam(1-)) + +AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C8H10NO5S") +AnnotationAssertion( "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1") +AnnotationAssertion( "FKENQMMABCRJMK-RITPCOANSA-M") +AnnotationAssertion( "232.230") +AnnotationAssertion( "232.02852") +AnnotationAssertion( "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "sulbactam anion") +AnnotationAssertion( "CHEBI:229543") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sulbactam(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (butenedioic acid) AnnotationAssertion( "0") @@ -56088,6 +57908,32 @@ SubClassOf( ) SubClassOf( ) +# Class: (long-chain fatty acyl-L-carnitine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C8H14NO4R") +AnnotationAssertion( "188.201") +AnnotationAssertion( "188.09228") +AnnotationAssertion( "C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a long-chain fatty acyl-L-carnitine") +AnnotationAssertion(Annotation( "SUBMITTER") "long-chain fatty acyl-(R)-carnitine") +AnnotationAssertion( "CHEBI:229627") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "long-chain fatty acyl-L-carnitine") +SubClassOf( ) + +# Class: (fatty amide anion) + +AnnotationAssertion( "The conjugate base of a fatty amide, arising from deprotonation of the carboxylic acid group of the corresponding fatty amide.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "fatty amide anions") +AnnotationAssertion( "CHEBI:229684") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty amide anion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cadmium atom) AnnotationAssertion( "0") @@ -56365,6 +58211,59 @@ AnnotationAssertion( "carotenol") SubClassOf( ) +# Class: (EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitor) + +AnnotationAssertion( "A EC 2.4.1.* (hexosyltransferase) inhibitor that inhibits the action of 1,3-beta-glucan synthase (EC 2.4.1.34).") +AnnotationAssertion( "Wikipedia:1,3-Beta-glucan_synthase") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(1,3)-beta-glucan (callose) synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "(1,3)-beta-glucan (callose) synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan synthetase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan synthetase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan--UDP glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan--UDP glucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan-UDP glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-D-glucan-UDP glucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-glucan synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-glucan synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-glucan-uridine diphosphoglucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "1,3-beta-glucan-uridine diphosphoglucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.34 inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.34 inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "GS-II inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "GS-II inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose--1,3-beta-D-glucan glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose--1,3-beta-D-glucan glucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose-1,3-beta-D-glucan glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose-1,3-beta-D-glucan glucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose-1,3-beta-glucan glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose-1,3-beta-glucan glucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose-beta-glucan glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose-beta-glucan glucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:(1,3)beta-glucan synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:(1,3)beta-glucan synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:1,3-beta-D-glucan 3-beta-D-glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:1,3-beta-D-glucan 3-beta-D-glucosyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "beta-1,3-glucan synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "beta-1,3-glucan synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "beta-1,3-glucan synthetase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "beta-1,3-glucan synthetase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "callose synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "callose synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "callose synthetase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "callose synthetase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "paramylon synthetase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "paramylon synthetase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "uridine diphosphoglucose-1,3-beta-glucan glucosyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "uridine diphosphoglucose-1,3-beta-glucan glucosyltransferase inhibitors") +AnnotationAssertion( "CHEBI:230471") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitor") +SubClassOf( ) + # Class: (cephalosporin) AnnotationAssertion( "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring. Although cephalosporins are among the most commonly used antibiotics in the treatment of routine infections, and their use is increasing over time, they can cause a range of hypersensitivity reactions, from mild, delayed-onset cutaneous reactions to life-threatening anaphylaxis in patients with immunoglobulin E (IgE)-mediated allergy.") @@ -57231,6 +59130,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexenecarboxylic acid") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopentane) @@ -57702,11 +59602,6 @@ SubClassOf( ObjectSomeValuesFrom( (pyrroline) AnnotationAssertion( "Any organic heteromonocyclic compound with a structure based on a dihydropyrrole.") -AnnotationAssertion( "0") -AnnotationAssertion( "C4H7N") -AnnotationAssertion( "69.105") -AnnotationAssertion( "69.05785") -AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28350-87-0") AnnotationAssertion( "Wikipedia:Pyrroline") AnnotationAssertion(Annotation( "ChemIDplus") "pyrroline") AnnotationAssertion( "chebi_ontology") @@ -58520,10 +60415,10 @@ SubClassOf( (galactonate) -AnnotationAssertion( "0") +AnnotationAssertion( "-1") AnnotationAssertion( "C6H11O7") -AnnotationAssertion( "195.148") -AnnotationAssertion( "195.05048") +AnnotationAssertion( "195.14730") +AnnotationAssertion( "195.05103") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24148") AnnotationAssertion( ) @@ -58591,10 +60486,10 @@ SubClassOf( (gluconate) -AnnotationAssertion( "0") +AnnotationAssertion( "-1") AnnotationAssertion( "C6H11O7") -AnnotationAssertion( "195.148") -AnnotationAssertion( "195.05048") +AnnotationAssertion( "195.14730") +AnnotationAssertion( "195.05103") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24265") @@ -58814,6 +60709,28 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-phosphoglyceric acid) + +AnnotationAssertion( "A monophosphoglyceric acid having the phospho group at the 2-position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)") +AnnotationAssertion( "GXIURPTVHJPJLF-UHFFFAOYSA-N") +AnnotationAssertion( "186.057") +AnnotationAssertion( "185.99294") +AnnotationAssertion( "C(C(CO)OP(=O)(O)O)(O)=O") +AnnotationAssertion( "DrugBank:DB01709") +AnnotationAssertion( "Wikipedia:2-Phosphoglyceric_acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-2-(phosphonooxy)propanoic acid") +AnnotationAssertion( "CHEBI:24344") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-phosphoglyceric acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phosphoglyceric acid) AnnotationAssertion( "An aldonic acid phosphate where the aldonic acid component is glyceric acid.") @@ -60822,6 +62739,16 @@ AnnotationAssertion( "ketohexose bisphosphate") SubClassOf( ) +# Class: (ketohexose monophosphate) + +AnnotationAssertion(Annotation( "ChEBI") "ketohexose monophosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "ketohexose monophosphates") +AnnotationAssertion( "CHEBI:24971") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ketohexose monophosphate") +SubClassOf( ) + # Class: (ketohexose phosphate) AnnotationAssertion(Annotation( "ChEBI") "ketohexose phosphate") @@ -62078,6 +64005,17 @@ AnnotationAssertion(rdfs:label "cre SubClassOf( ) SubClassOf( ) +# Class: (monophosphoglyceric acid) + +AnnotationAssertion( "A glyceric acid phosphate in which only one of the hydroxy groups has been phosphorylated.") +AnnotationAssertion(Annotation( "ChEBI") "monophosphoglyceric acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "monophosphoglyceric acids") +AnnotationAssertion( "CHEBI:25405") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "monophosphoglyceric acid") +SubClassOf( ) + # Class: (monoterpene ketone) AnnotationAssertion( "A terpene ketone derived from a monoterpene.") @@ -63748,6 +65686,23 @@ AnnotationAssertion(rdfs:label "hex SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (palmitoyl amino acid) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:25838") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoyl amino acid") +SubClassOf( ) + +# Class: (palmitoyl-L-cysteine) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:25840") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoyl-L-cysteine") +SubClassOf( ) +SubClassOf( ) + # Class: (pantothenic acids) AnnotationAssertion( "A class of amides formed from pantoic acid and beta-alanine and its derivatives.") @@ -64187,6 +66142,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoric acid") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -65536,6 +67492,20 @@ AnnotationAssertion(rdfs:label "pyr SubClassOf( ) SubClassOf( ) +# Class: (1-pyrrolinecarboxylate) + +AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of any 1-pyrrolinecarboxylic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H6NO2") +AnnotationAssertion( "112.107") +AnnotationAssertion( "112.03985") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-pyrrolinecarboxylates") +AnnotationAssertion( "CHEBI:26457") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-pyrrolinecarboxylate") +SubClassOf( ) + # Class: (pyruvate family amino acid) AnnotationAssertion( "An L-alpha-amino acid which is biosynthesised from pyruvate (i.e. alanine, valine, and leucine). A closed class.") @@ -66295,22 +68265,36 @@ AnnotationAssertion( "103.95441") AnnotationAssertion( "[Na+].OS([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605265115") -AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7631-90-5") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7631-90-5") +AnnotationAssertion( "DrugBank:DB14015") +AnnotationAssertion( "FooDB:FDB015420") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:22395") +AnnotationAssertion( "KEGG:D02059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27905861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30429859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32714086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32785935") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35114314") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36440381") +AnnotationAssertion( "Wikipedia:Sodium_bisulfite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium hydrogensulfite") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "E 222") +AnnotationAssertion(Annotation( "ChEBI") "E222") +AnnotationAssertion(Annotation( "ChEBI") "NaHSO3") AnnotationAssertion(Annotation( "IUPAC") "NaHSO3") AnnotationAssertion(Annotation( "ChEBI") "Natriumbisulfit") AnnotationAssertion(Annotation( "ChEBI") "Natriumhydrogensulfit") +AnnotationAssertion(Annotation( "ChEBI") "hydrogen sulfite sodium") AnnotationAssertion(Annotation( "ChEBI") "primaeres Natriumsulfit") AnnotationAssertion(Annotation( "ChEBI") "saures Natriumsulfit") AnnotationAssertion(Annotation( "ChemIDplus") "sodium bisulfite") AnnotationAssertion(Annotation( "ChemIDplus") "sodium bisulphite") AnnotationAssertion(Annotation( "ChemIDplus") "sodium hydrogen sulfite") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid monosodium salt") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid sodium salt") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid, monosodium salt") +AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid, sodium salt (1:1)") AnnotationAssertion( "CHEBI:26709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium hydrogensulfite") @@ -66319,6 +68303,9 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium chloride) @@ -67275,10 +69262,19 @@ SubClassOf( (thiosulfate) +AnnotationAssertion( "An ester of thiosulfuric acid.") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "ester of thiosulfuric acid") +AnnotationAssertion(Annotation( "ChEBI") "esters of thiosulfuric acid") +AnnotationAssertion(Annotation( "ChEBI") "thiosulfate ester") +AnnotationAssertion(Annotation( "ChEBI") "thiosulfate esters") +AnnotationAssertion(Annotation( "ChEBI") "thiosulfates") +AnnotationAssertion(Annotation( "ChEBI") "thiosulphate") +AnnotationAssertion(Annotation( "ChEBI") "thiosulphates") AnnotationAssertion( "CHEBI:26977") -AnnotationAssertion( ) +AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosulfate") +SubClassOf( ) SubClassOf( ) # Class: (organic heterotricyclic compound) @@ -70143,7 +72139,7 @@ SubClassOf( ObjectSomeValuesFrom( (beta-D-galactose) -AnnotationAssertion( "A D-galactopyranose having beta-configuration at the anomeric centre.") +AnnotationAssertion( "A D-galactopyranose having beta configuration at the anomeric centre.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1") @@ -72251,6 +74247,41 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (L-glyceraldehyde) + +AnnotationAssertion( "The L-enantiomer of glyceraldehyde.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6O3") +AnnotationAssertion( "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1") +AnnotationAssertion( "MNQZXJOMYWMBOU-GSVOUGTGSA-N") +AnnotationAssertion( "90.07794") +AnnotationAssertion( "90.03169") +AnnotationAssertion( "[H]C(=O)[C@@H](O)CO") +AnnotationAssertion( "CHEBI:21316") +AnnotationAssertion( "CHEBI:6233") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720475") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:497-09-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:497-09-6") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:497-09-6") +AnnotationAssertion( "ECMDB:ECMDB20580") +AnnotationAssertion( "KEGG:C02426") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720475") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2,3-dihydroxypropanal") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Glyceraldehyde") +AnnotationAssertion(Annotation( "UniProt") "L-glyceraldehyde") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-2,3-dihydroxypropanal") +AnnotationAssertion(Annotation( "ChemIDplus") "L-(-)-glyceraldehyde") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-2,3-Dihydroxypropanal") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-2,3-Dihydroxypropionaldehyde") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Aldotriose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Glycerose") +AnnotationAssertion( "CHEBI:27975") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-glyceraldehyde") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (erythronolide B) AnnotationAssertion( "0") @@ -73342,6 +75373,27 @@ AnnotationAssertion( "2,3,7,8-tetrachlorodibenzodioxine") SubClassOf( ) +# Class: (L-fructose) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12O6") +AnnotationAssertion( "180.15588") +AnnotationAssertion( "180.06339") +AnnotationAssertion( "CHEBI:21290") +AnnotationAssertion( "CHEBI:6216") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7776-48-9") +AnnotationAssertion( "KEGG:C01719") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Fructose") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-arabino-hexulose") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-fructose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "L-Fru") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-arabino-Hexulose") +AnnotationAssertion( "CHEBI:28120") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-fructose") +SubClassOf( ) + # Class: (diethanolamine) AnnotationAssertion( "A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent.") @@ -74424,11 +76476,8 @@ SubClassOf( ObjectSomeValuesFrom( "A racemate comprising equimolar amounts of (R)- and (S)-lactic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") -AnnotationAssertion( "InChI=1S/2C3H6O3/c2*1-2(4)3(5)6/h2*2,4H,1H3,(H,5,6)/t2*2-/m10/s1") -AnnotationAssertion( "KVZLHPXEUGJPAH-QNDGGIRCSA-N") -AnnotationAssertion( "180.156") -AnnotationAssertion( "180.06339") -AnnotationAssertion( "C(=O)([C@@H](O)C)O.C(=O)([C@H](O)C)O") +AnnotationAssertion( "90.07794") +AnnotationAssertion( "90.03169") AnnotationAssertion( "CHEBI:24998") AnnotationAssertion( "CHEBI:6351") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209341") @@ -75617,6 +77666,7 @@ AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1763926") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7,11-trimethyldodeca-2,6,10-trien-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Farnesol") +AnnotationAssertion(Annotation( "UniProt") "farnesol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,7,11-trimethyl-2,6,10-dodecatrienol") @@ -75836,6 +77886,38 @@ AnnotationAssertion( "lipoteichoic acid") SubClassOf( ) +# Class: (beta-D-fructofuranose) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12O6") +AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1") +AnnotationAssertion( "RFSUNEUAIZKAJO-ARQDHWQXSA-N") +AnnotationAssertion( "180.15588") +AnnotationAssertion( "180.06339") +AnnotationAssertion( "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O") +AnnotationAssertion( "CHEBI:10373") +AnnotationAssertion( "CHEBI:22766") +AnnotationAssertion( "CHEBI:42560") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1680732") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53188-23-1") +AnnotationAssertion( "KEGG:C02336") +AnnotationAssertion( "KNApSAcK:C00001117") +AnnotationAssertion( "PDBeChem:FRU") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-fructofuranose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "FRUCTOSE") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-D-Fructose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-D-arabino-Hexulose") +AnnotationAssertion(Annotation( "UniProt") "beta-D-fructose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Fruit sugar") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Levulose") +AnnotationAssertion( "CHEBI:28645") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "beta-D-fructofuranose") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phosphorus atom) AnnotationAssertion( "0") @@ -77190,7 +79272,7 @@ SubClassOf( ObjectSomeValuesFrom( (aminophenol) -AnnotationAssertion( "A substituted aniline carrying a hydroxy substituent.") +AnnotationAssertion( "A substituted aniline carrying a hydroxy substituent. A 'closed class'.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7NO") AnnotationAssertion( "109.126") @@ -79505,6 +81587,7 @@ AnnotationAssertion( "PDBeChem:3AD") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-deoxyadenosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cordycepin") +AnnotationAssertion(Annotation( "UniProt") "cordycepin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-(beta-D-3'-Deoxyribofuranosyl)adenine") AnnotationAssertion(Annotation( "ChemIDplus") "9-Cordyceposidoadenine") @@ -79702,6 +81785,7 @@ AnnotationAssertion( "urobilinogen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (trans-1,2-dichloroethene) @@ -79932,6 +82016,38 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glyceraldehyde 3-phosphate) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7O6P") +AnnotationAssertion( "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1") +AnnotationAssertion( "LXJXRIRHZLFYRP-VKHMYHEASA-N") +AnnotationAssertion( "170.05784") +AnnotationAssertion( "169.99802") +AnnotationAssertion( "[H]C(=O)[C@H](O)COP(O)(O)=O") +AnnotationAssertion( "CHEBI:12983") +AnnotationAssertion( "CHEBI:12984") +AnnotationAssertion( "CHEBI:181") +AnnotationAssertion( "CHEBI:18324") +AnnotationAssertion( "CHEBI:21026") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725007") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:591-57-1") +AnnotationAssertion( "KEGG:C00118") +AnnotationAssertion( "KNApSAcK:C00007564") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glyceraldehyde 3-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2R)-2-Hydroxy-3-(phosphonooxy)-propanal") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyceraldehyde 3-phosphate") +AnnotationAssertion( "CHEBI:29052") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glyceraldehyde 3-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (keratan) AnnotationAssertion( "CHEBI:14490") @@ -80093,6 +82209,7 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -80737,6 +82854,7 @@ AnnotationAssertion( "hydrogen fluoride") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -81248,6 +83366,7 @@ AnnotationAssertion(rdfs:label "fat SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (methanediide) @@ -82736,6 +84855,195 @@ AnnotationAssertion(rdfs:label "pho SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (L-cysteine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H5NOS") +AnnotationAssertion( "103.14394") +AnnotationAssertion( "103.00918") +AnnotationAssertion( "C(=O)(*)[C@@H](N*)CS") +AnnotationAssertion( "RESID:AA0005") +AnnotationAssertion(Annotation( "JCBN") "L-cysteine residue") +AnnotationAssertion(Annotation( "UniProt") "L-cysteine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-Cys-") +AnnotationAssertion(Annotation( "JCBN") "C") +AnnotationAssertion(Annotation( "JCBN") "Cys") +AnnotationAssertion(Annotation( "RESID") "L-cysteine") +AnnotationAssertion(Annotation( "JCBN") "L-cysteine acid residue") +AnnotationAssertion(Annotation( "ChEBI") "L-cysteinyl") +AnnotationAssertion( "CHEBI:29950") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-cysteine residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-cysteine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H5NOS") +AnnotationAssertion( "103.14394") +AnnotationAssertion( "103.00918") +AnnotationAssertion( "C(=O)(*)[C@H](N*)CS") +AnnotationAssertion(Annotation( "JCBN") "D-cysteine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-D-Cys-") +AnnotationAssertion(Annotation( "JCBN") "D-Cys") +AnnotationAssertion(Annotation( "JCBN") "D-cysteine acid residue") +AnnotationAssertion(Annotation( "ChEBI") "D-cysteinyl") +AnnotationAssertion(Annotation( "JCBN") "DCys") +AnnotationAssertion( "CHEBI:29951") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-cysteine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-cysteinate residue) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C3H4NOS") +AnnotationAssertion( "102.13600") +AnnotationAssertion( "102.00136") +AnnotationAssertion( "C(=O)(*)[C@H](N*)C[S-]") +AnnotationAssertion(Annotation( "JCBN") "D-cysteinate residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "D-Cys(-)") +AnnotationAssertion( "CHEBI:29963") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-cysteinate residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (L-cysteinate residue) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C3H4NOS") +AnnotationAssertion( "102.13600") +AnnotationAssertion( "102.00136") +AnnotationAssertion( "C(=O)(*)[C@@H](N*)C[S-]") +AnnotationAssertion(Annotation( "JCBN") "L-cysteinate residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "Cys(-)") +AnnotationAssertion( "CHEBI:29964") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-cysteinate residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (L-lysine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12N2O") +AnnotationAssertion( "128.17236") +AnnotationAssertion( "128.09496") +AnnotationAssertion( "C([C@@H](C(*)=O)N*)CCCN") +AnnotationAssertion( "RESID:AA0012") +AnnotationAssertion(Annotation( "JCBN") "L-lysine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-Lys-") +AnnotationAssertion(Annotation( "JCBN") "K") +AnnotationAssertion(Annotation( "RESID") "L-lysine") +AnnotationAssertion(Annotation( "JCBN") "L-lysine base residue") +AnnotationAssertion(Annotation( "ChEBI") "L-lysyl") +AnnotationAssertion(Annotation( "JCBN") "Lys") +AnnotationAssertion( "CHEBI:29967") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-lysine residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-lysine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12N2O") +AnnotationAssertion( "128.17236") +AnnotationAssertion( "128.09496") +AnnotationAssertion( "C([C@H](C(*)=O)N*)CCCN") +AnnotationAssertion(Annotation( "JCBN") "D-lysine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-D-Lys-") +AnnotationAssertion(Annotation( "JCBN") "D-Lys") +AnnotationAssertion(Annotation( "JCBN") "D-lysine base residue") +AnnotationAssertion(Annotation( "JCBN") "DLys") +AnnotationAssertion( "CHEBI:29968") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-lysine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (L-lysinium residue) + +AnnotationAssertion( "+1") +AnnotationAssertion( "C6H13N2O") +AnnotationAssertion( "129.180") +AnnotationAssertion( "129.10279") +AnnotationAssertion( "C([C@@H](C(*)=O)N*)CCC[NH3+]") +AnnotationAssertion(Annotation( "JCBN") "L-lysinium residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "L-lysine residue") +AnnotationAssertion(Annotation( "ChEBI") "LysH(+)") +AnnotationAssertion( "CHEBI:29969") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-lysinium residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-lysinium residue) + +AnnotationAssertion( "+1") +AnnotationAssertion( "C6H13N2O") +AnnotationAssertion( "129.18030") +AnnotationAssertion( "129.10279") +AnnotationAssertion( "C([C@H](C(*)=O)N*)CCC[NH3+]") +AnnotationAssertion(Annotation( "JCBN") "D-lysinium residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "D-LysH(+)") +AnnotationAssertion( "CHEBI:29970") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-lysinium residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-tyrosine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C9H9NO2") +AnnotationAssertion( "163.17330") +AnnotationAssertion( "163.06333") +AnnotationAssertion( "O=C(*)[C@H](N*)CC=1C=CC(=CC1)O") +AnnotationAssertion(Annotation( "JCBN") "D-tyrosine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "D-Tyr") +AnnotationAssertion(Annotation( "JCBN") "D-tyrosine acid residue") +AnnotationAssertion(Annotation( "ChEBI") "D-tyrosyl") +AnnotationAssertion(Annotation( "JCBN") "DTyr") +AnnotationAssertion( "CHEBI:29976") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-tyrosine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-glutamate(1-)) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group") @@ -82763,7 +85071,6 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamate(1-)") SubClassOf( ) -SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -83013,6 +85320,101 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-serine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H5NO2") +AnnotationAssertion( "87.07734") +AnnotationAssertion( "87.03203") +AnnotationAssertion( "C([C@@H](CO)N*)(=O)*") +AnnotationAssertion( "RESID:AA0195") +AnnotationAssertion(Annotation( "JCBN") "D-serine residue") +AnnotationAssertion(Annotation( "UniProt") "D-serine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-D-Ser-") +AnnotationAssertion(Annotation( "JCBN") "D-Ser") +AnnotationAssertion(Annotation( "RESID") "D-serine") +AnnotationAssertion(Annotation( "ChEBI") "D-seryl") +AnnotationAssertion(Annotation( "JCBN") "DSer") +AnnotationAssertion( "CHEBI:29998") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-serine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (L-serine residue) + +AnnotationAssertion( "A serine residue that has L configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H5NO2") +AnnotationAssertion( "87.07734") +AnnotationAssertion( "87.03203") +AnnotationAssertion( "C([C@H](CO)N*)(=O)*") +AnnotationAssertion( "RESID:AA0016") +AnnotationAssertion(Annotation( "JCBN") "L-serine residue") +AnnotationAssertion(Annotation( "UniProt") "L-serine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-Ser-") +AnnotationAssertion(Annotation( "RESID") "L-serine") +AnnotationAssertion(Annotation( "ChEBI") "L-seryl") +AnnotationAssertion(Annotation( "JCBN") "S") +AnnotationAssertion(Annotation( "JCBN") "Ser") +AnnotationAssertion( "CHEBI:29999") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-serine residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (L-glutamine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8N2O2") +AnnotationAssertion( "128.12930") +AnnotationAssertion( "128.05858") +AnnotationAssertion( "O=C(*)[C@@H](N*)CCC(=O)N") +AnnotationAssertion( "RESID:AA0007") +AnnotationAssertion(Annotation( "JCBN") "L-glutamine residue") +AnnotationAssertion(Annotation( "UniProt") "L-glutamine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-Gln-") +AnnotationAssertion(Annotation( "JCBN") "Gln") +AnnotationAssertion(Annotation( "ChEBI") "Glu(NH2)") +AnnotationAssertion(Annotation( "RESID") "L-glutamine") +AnnotationAssertion(Annotation( "ChEBI") "L-glutaminyl") +AnnotationAssertion(Annotation( "JCBN") "Q") +AnnotationAssertion( "CHEBI:30011") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-glutamine residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-proline residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO") +AnnotationAssertion( "97.11520") +AnnotationAssertion( "97.05276") +AnnotationAssertion( "O=C(*)[C@H]1CCCN1*") +AnnotationAssertion(Annotation( "JCBN") "D-proline residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-D-Pro-") +AnnotationAssertion(Annotation( "JCBN") "D-Pro") +AnnotationAssertion(Annotation( "ChEBI") "D-prolyl") +AnnotationAssertion(Annotation( "JCBN") "DPro") +AnnotationAssertion( "CHEBI:30018") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-proline residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (succinate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid.") @@ -83693,6 +86095,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetramethyllead") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc(0)) @@ -83873,6 +86276,7 @@ AnnotationAssertion( "pentacarbonyliron") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiocarbonyl group) @@ -85849,6 +88253,63 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (oxaloacetic acid) + +AnnotationAssertion( "An oxodicarboxylic acid that is succinic acid bearing a single oxo group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C4H4O5") +AnnotationAssertion( "InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)") +AnnotationAssertion( "KHPXUQMNIQBQEV-UHFFFAOYSA-N") +AnnotationAssertion( "132.07160") +AnnotationAssertion( "132.00587") +AnnotationAssertion( "OC(=O)CC(=O)C(O)=O") +AnnotationAssertion( "CHEBI:24959") +AnnotationAssertion( "CHEBI:25734") +AnnotationAssertion( "CHEBI:7812") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1705475") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:328-42-7") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:328-42-7") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:328-42-7") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1042886") +AnnotationAssertion( "HMDB:HMDB0000223") +AnnotationAssertion( "KEGG:C00036") +AnnotationAssertion( "KNApSAcK:C00001197") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170061") +AnnotationAssertion( "MetaCyc:OXALACETIC_ACID") +AnnotationAssertion( "PDBeChem:OAA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15710237") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19793063") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21825143") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451473") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28322963") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:4014670") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8422384") +AnnotationAssertion( "Patent:US2011064679") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1705475") +AnnotationAssertion( "Wikipedia:Oxaloacetic_acid") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxobutanedioic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxaloacetic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxobutanedioic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-oxosuccinic acid") +AnnotationAssertion(Annotation( "IUPAC") "3-carboxy-3-oxopropanoic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "OAA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxalacetic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxosuccinic acid") +AnnotationAssertion(Annotation( "ChEBI") "keto-succinic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ketosuccinic acid") +AnnotationAssertion(Annotation( "ChEBI") "oxobutanedioic acid") +AnnotationAssertion( "CHEBI:30744") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "oxaloacetic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (phenylacetic acid) AnnotationAssertion( "A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.") @@ -88628,7 +91089,7 @@ AnnotationAssertion(rdfs:label "brad SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) -SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexestrol) @@ -89920,6 +92381,51 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glyceric acid) + +AnnotationAssertion( "The D-enantiomer of glyceric acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6O4") +AnnotationAssertion( "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1") +AnnotationAssertion( "RBNPOMFGQQGHHO-UWTATZPHSA-N") +AnnotationAssertion( "106.07734") +AnnotationAssertion( "106.02661") +AnnotationAssertion( "OC[C@@H](O)C(O)=O") +AnnotationAssertion( "CHEBI:21030") +AnnotationAssertion( "CHEBI:4187") +AnnotationAssertion( "CHEBI:41990") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721418") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:473-81-4") +AnnotationAssertion( "ECMDB:ECMDB04077") +AnnotationAssertion( "HMDB:HMDB0000139") +AnnotationAssertion( "KEGG:C00258") +AnnotationAssertion( "KNApSAcK:C00001185") +AnnotationAssertion( "MetaCyc:GLYCERATE") +AnnotationAssertion( "PDBeChem:DGY") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18853153") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19621222") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21852749") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22226201") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290646") +AnnotationAssertion( "Patent:JP2009153507") +AnnotationAssertion( "Patent:JP2009159826") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721418") +AnnotationAssertion( "YMDB:YMDB02299") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,3-dihydroxypropanoic acid") +AnnotationAssertion(Annotation( "HMDB") "D-Glyceric acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "D-GroA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyceric acid") +AnnotationAssertion(Annotation( "ChEBI") "R-glyceric acid") +AnnotationAssertion(Annotation( "HMDB") "alpha,beta-Hydroxypropionic acid") +AnnotationAssertion( "CHEBI:32398") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glyceric acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (catecholate(2-)) AnnotationAssertion( "A phenolate anion that is the conjugate base of catecholate(1-).") @@ -90418,6 +92924,40 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (cysteine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H5NOS") +AnnotationAssertion( "103.14394") +AnnotationAssertion( "103.00918") +AnnotationAssertion( "C(=O)(*)C(N*)CS") +AnnotationAssertion(Annotation( "JCBN") "cysteine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "cysteine acid residue") +AnnotationAssertion(Annotation( "ChEBI") "cysteinyl") +AnnotationAssertion( "CHEBI:32460") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cysteine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (cysteinate residue) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C3H4NOS") +AnnotationAssertion( "102.13600") +AnnotationAssertion( "102.00136") +AnnotationAssertion( "C(=O)(*)C(N*)C[S-]") +AnnotationAssertion(Annotation( "JCBN") "cysteinate residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:32461") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cysteinate residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glutamic acid residue) AnnotationAssertion( "0") @@ -91331,6 +93871,40 @@ AnnotationAssertion(rdfs:label "lys SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (lysine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12N2O") +AnnotationAssertion( "128.17236") +AnnotationAssertion( "128.09496") +AnnotationAssertion( "C(C(C(*)=O)N*)CCCN") +AnnotationAssertion(Annotation( "JCBN") "lysine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "lysine base residue") +AnnotationAssertion(Annotation( "ChEBI") "lysyl") +AnnotationAssertion( "CHEBI:32568") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (lysinium residue) + +AnnotationAssertion( "+1") +AnnotationAssertion( "C6H13N2O") +AnnotationAssertion( "129.18030") +AnnotationAssertion( "129.10279") +AnnotationAssertion( "C(C(C(*)=O)N*)CCC[NH3+]") +AnnotationAssertion(Annotation( "JCBN") "lysinium residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:32579") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysinium residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (4-hydroxynon-2-enal) AnnotationAssertion( "An enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position.") @@ -92171,6 +94745,22 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glutamine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8N2O2") +AnnotationAssertion( "128.12930") +AnnotationAssertion( "128.05858") +AnnotationAssertion( "O=C(*)C(N*)CCC(=O)N") +AnnotationAssertion(Annotation( "JCBN") "glutamine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "glutaminyl") +AnnotationAssertion( "CHEBI:32677") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glutamine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glutaminate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group.") @@ -92822,6 +95412,23 @@ AnnotationAssertion(rdfs:label "tyr SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (tyrosine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C9H9NO2") +AnnotationAssertion( "163.17330") +AnnotationAssertion( "163.06333") +AnnotationAssertion( "O=C(*)C(N*)CC=1C=CC(=CC1)O") +AnnotationAssertion(Annotation( "JCBN") "tyrosine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "tyrosine acid residue") +AnnotationAssertion(Annotation( "ChEBI") "tyrosyl") +AnnotationAssertion( "CHEBI:32789") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "tyrosine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-2-hydroxyglutaric acid) AnnotationAssertion( "The (R)-enantiomer of 2-hydroxyglutaric acid.") @@ -93282,6 +95889,22 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (serine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H5NO2") +AnnotationAssertion( "87.07734") +AnnotationAssertion( "87.03203") +AnnotationAssertion( "C(C(CO)N*)(=O)*") +AnnotationAssertion(Annotation( "JCBN") "serine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "seryl") +AnnotationAssertion( "CHEBI:32848") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "serine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-valinate) AnnotationAssertion( "The L-enantiomer of valinate.") @@ -93580,6 +96203,22 @@ AnnotationAssertion(rdfs:label "pro SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (proline residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO") +AnnotationAssertion( "97.11522") +AnnotationAssertion( "97.05276") +AnnotationAssertion( "O=C(*)C1CCCN1*") +AnnotationAssertion(Annotation( "JCBN") "proline residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "prolyl") +AnnotationAssertion( "CHEBI:32874") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "proline residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (tertiary amine) AnnotationAssertion( "A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups.") @@ -93888,6 +96527,7 @@ AnnotationAssertion( "sodium acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (epoxide) @@ -94236,6 +96876,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron trifluoride") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-nitrotoluene) @@ -95047,7 +97688,8 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic group") SubClassOf( ) -SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrocarbyl group) @@ -97332,7 +99974,7 @@ SubClassOf( "A carbon oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid.") AnnotationAssertion( "0") AnnotationAssertion( "CHO2R") -AnnotationAssertion( "45.01740") +AnnotationAssertion( "45.017") AnnotationAssertion( "44.99765") AnnotationAssertion( "OC([*])=O") AnnotationAssertion( "CHEBI:13428") @@ -98244,7 +100886,9 @@ AnnotationAssertion(Annotation( "CHEBI:33703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino-acid cation") +SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino acid) @@ -98272,6 +100916,7 @@ AnnotationAssertion( "alpha-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-amino acid) @@ -98308,6 +100953,8 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino-acid residue") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino acid) @@ -98327,6 +100974,7 @@ AnnotationAssertion(rdfs:label "ami SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (capreomycin) @@ -98348,8 +100996,15 @@ SubClassOf( (alpha-amino-acid residue) +AnnotationAssertion( "An amino-acid residue derived from an alpha-amino acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C2H2NOR") +AnnotationAssertion( "56.043") +AnnotationAssertion( "56.01364") +AnnotationAssertion( "*-NC([*])C(-*)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid residues") +AnnotationAssertion(Annotation( "UniProt") "an alpha-amino acid residue") AnnotationAssertion( "CHEBI:33710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid residue") @@ -98409,6 +101064,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid cation") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrate acid) @@ -98433,6 +101089,30 @@ AnnotationAssertion(rdfs:label "car SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (proteinogenic amino-acid residue anion) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residue anion") +AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residue anions") +AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid residue anions") +AnnotationAssertion( "CHEBI:33726") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "proteinogenic amino-acid residue anion") +SubClassOf( ) +SubClassOf( ) + +# Class: (proteinogenic amino-acid residue cation) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residue cation") +AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residue cations") +AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid residue cations") +AnnotationAssertion( "CHEBI:33727") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "proteinogenic amino-acid residue cation") +SubClassOf( ) +SubClassOf( ) + # Class: (tetritol) AnnotationAssertion(Annotation( "ChEBI") "tetritol") @@ -99530,6 +102210,16 @@ AnnotationAssertion(rdfs:label "cor SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (aldotriose) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "aldotrioses") +AnnotationAssertion( "CHEBI:33914") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "aldotriose") +SubClassOf( ) +SubClassOf( ) + # Class: (aldopentose) AnnotationAssertion( "A pentose with a (potential) aldehyde group at one end.") @@ -103539,6 +106229,7 @@ AnnotationAssertion( "morpholine") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-nitrosodiethylamine) @@ -105031,6 +107722,16 @@ AnnotationAssertion(rdfs:label "hem SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (aldotriose phosphate) + +AnnotationAssertion(Annotation( "ChEBI") "aldotriose phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "aldotriose phosphates") +AnnotationAssertion( "CHEBI:35142") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "aldotriose phosphate") +SubClassOf( ) + # Class: (hemoglobin) AnnotationAssertion( "COMe:PRX000321") @@ -106171,6 +108872,7 @@ SubClassOf( ObjectSomeValuesFrom( (fused compound) +AnnotationAssertion( "A polycyclic compound that contains more than one ring with at least two common atoms (also known as bridgehead carbons) that are adjacent to each other.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fused compounds") AnnotationAssertion(Annotation( "ChEBI") "fused polycyclic compounds") @@ -107052,6 +109754,16 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-amino-acid residue cation) + +AnnotationAssertion( "Any alpha-amino-acid residue that is positively charged.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid residue cations") +AnnotationAssertion( "CHEBI:35415") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-amino-acid residue cation") +SubClassOf( ) + # Class: (alpha-amino-acid residue anion) AnnotationAssertion( "chebi_ontology") @@ -107088,6 +109800,32 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-ribose 1-phosphate) + +AnnotationAssertion( "A ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H11O8P") +AnnotationAssertion( "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1") +AnnotationAssertion( "YXJDFQJKERBOBM-SOOFDHNKSA-N") +AnnotationAssertion( "230.10980") +AnnotationAssertion( "230.01915") +AnnotationAssertion( "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O") +AnnotationAssertion( "CHEBI:21081") +AnnotationAssertion( "CHEBI:4236") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3549018") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Ribose 1-phosphate") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-ribofuranose 1-(dihydrogen phosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-O-phosphono-D-ribofuranose") +AnnotationAssertion(Annotation( "ChEBI") "D-ribose 1-phosphates") +AnnotationAssertion( "CHEBI:35425") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-ribose 1-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ortho-fused bicyclic arene) AnnotationAssertion(Annotation( "ChEBI") "ortho-fused bicyclic arene") @@ -110930,6 +113668,18 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-oxo monocarboxylic acid") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (5-oxo monocarboxylic acid) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "5-oxo acid") +AnnotationAssertion(Annotation( "ChEBI") "5-oxo monocarboxylic acids") +AnnotationAssertion( "CHEBI:35952") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5-oxo monocarboxylic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-hydroxy monocarboxylic acid) @@ -110995,6 +113745,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-oxo monocarboxylic acid anion") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-oxo monocarboxylic acid anion) @@ -111004,6 +113755,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-oxo monocarboxylic acid anion") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (7-oxo monocarboxylic acid) @@ -111026,7 +113778,7 @@ SubClassOf( ObjectSomeValuesFrom( (bridged compound) -AnnotationAssertion( "A polycyclic compound in which two rings have two or more atoms in common.") +AnnotationAssertion( "A polycyclic compound that contains more than one ring with at least two common atoms (also known as bridgehead carbons) that are not adjacent to each other.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bridged compounds") AnnotationAssertion( "CHEBI:35990") @@ -111658,6 +114410,18 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (cyclohexenecarboxylate) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "cyclohexenecarboxylates") +AnnotationAssertion(Annotation( "ChEBI") "cyclohexenecarboxylic acid anion") +AnnotationAssertion(Annotation( "ChEBI") "cyclohexenecarboxylic acid anions") +AnnotationAssertion( "CHEBI:36126") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "cyclohexenecarboxylate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cyclopropanecarboxylate) AnnotationAssertion( "-1") @@ -113710,7 +116474,7 @@ AnnotationAssertion( "ClR") AnnotationAssertion( "35.453") AnnotationAssertion( "34.96885") -AnnotationAssertion( "*Cl") +AnnotationAssertion( "Cl[*]") AnnotationAssertion( "MetaCyc:Chlorides") AnnotationAssertion( "Wikipedia:Organochloride") AnnotationAssertion(Annotation( "ChEBI") "organochlorine compound") @@ -114092,6 +116856,27 @@ AnnotationAssertion(rdfs:label "alp SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((R)-1-pyrroline-5-carboxylic acid) + +AnnotationAssertion( "A 1-pyrroline-5-carboxylic acid in which the chiral centre has R configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO2") +AnnotationAssertion( "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1") +AnnotationAssertion( "DWAKNKKXGALPNW-SCSAIBSYSA-N") +AnnotationAssertion( "113.11460") +AnnotationAssertion( "113.04768") +AnnotationAssertion( "OC(=O)[C@H]1CCC=N1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8760341") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8760341") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:36750") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(R)-1-pyrroline-5-carboxylic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (farnesane) AnnotationAssertion( "A sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10.") @@ -114470,6 +117255,7 @@ AnnotationAssertion( "(trifluoromethyl)benzene") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -115772,6 +118558,33 @@ AnnotationAssertion( "adenosine 5'-phosphate") SubClassOf( ) +# Class: ((S)-1-pyrroline-5-carboxylic acid) + +AnnotationAssertion( "A 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO2") +AnnotationAssertion( "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1") +AnnotationAssertion( "DWAKNKKXGALPNW-BYPYZUCNSA-N") +AnnotationAssertion( "113.11460") +AnnotationAssertion( "113.04768") +AnnotationAssertion( "OC(=O)[C@@H]1CCC=N1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9254517") +AnnotationAssertion( "HMDB:HMDB0001301") +AnnotationAssertion( "KEGG:C03912") +AnnotationAssertion( "KNApSAcK:C00007606") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9254517") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-1-Pyrroline-5-carboxylate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Pyrroline-5-carboxylate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-1-Pyrroline-5-carboxylate") +AnnotationAssertion( "CHEBI:371") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(S)-1-pyrroline-5-carboxylic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (thallium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "thallium molecular entity") @@ -118515,6 +121328,33 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-phospho-D-serine) + +AnnotationAssertion( "The D-enantiomer of O-phosphoserine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H8NO6P") +AnnotationAssertion( "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1") +AnnotationAssertion( "BZQFBWGGLXLEPQ-UWTATZPHSA-N") +AnnotationAssertion( "185.07252") +AnnotationAssertion( "185.00892") +AnnotationAssertion( "N[C@H](COP(O)(O)=O)C(O)=O") +AnnotationAssertion( "CHEBI:21964") +AnnotationAssertion( "CHEBI:4218") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1726827") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1876423") +AnnotationAssertion( "KEGG:C02532") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726827") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-phosphono-D-serine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-(phosphonooxy)propanoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-O-Phosphoserine") +AnnotationAssertion( "CHEBI:37713") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phospho-D-serine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (mixed diacylamine) AnnotationAssertion( "Any imide in which the acyl substituents are any two from carboacyl, sulfonyl and phosphoryl") @@ -118525,6 +121365,67 @@ AnnotationAssertion( "mixed diacylamine") SubClassOf( ) +# Class: (D-fructofuranose) + +AnnotationAssertion( "A fructofuranose that has D configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12O6") +AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1") +AnnotationAssertion( "RFSUNEUAIZKAJO-VRPWFDPXSA-N") +AnnotationAssertion( "180.15588") +AnnotationAssertion( "180.06339") +AnnotationAssertion( "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1680728") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-48-7") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1867103") +AnnotationAssertion( "KEGG:C00095") +AnnotationAssertion( "KNApSAcK:C00001117") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-fructofuranose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-arabino-Hexulose") +AnnotationAssertion(Annotation( "UniProt") "D-fructose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fruit sugar") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levulose") +AnnotationAssertion( "CHEBI:37721") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-fructofuranose") +SubClassOf( ) +SubClassOf( ) + +# Class: (fructofuranose) + +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12O6") +AnnotationAssertion( "180.156") +AnnotationAssertion( "180.06339") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fructofuranose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:37722") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fructofuranose") +SubClassOf( ) + +# Class: (L-fructofuranose) + +AnnotationAssertion( "The L-enantiomer of fructofuranose.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12O6") +AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1") +AnnotationAssertion( "RFSUNEUAIZKAJO-NSHGFSBMSA-N") +AnnotationAssertion( "180.15588") +AnnotationAssertion( "180.06339") +AnnotationAssertion( "OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7776-48-9") +AnnotationAssertion( "KEGG:C01719") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-fructofuranose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-arabino-Hexulose") +AnnotationAssertion( "CHEBI:37725") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-fructofuranose") +SubClassOf( ) +SubClassOf( ) + # Class: (EC 3.1.1.8 (cholinesterase) inhibitor) AnnotationAssertion( "An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8).") @@ -118710,6 +121611,72 @@ AnnotationAssertion( "acyclic phosphorus acid anhydride") SubClassOf( ) +# Class: (acyclic mixed acid anhydride) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "acyclic mixed acid anhydrides") +AnnotationAssertion( "CHEBI:37787") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "acyclic mixed acid anhydride") +SubClassOf( ) + +# Class: (O(4)-phospho-L-tyrosine) + +AnnotationAssertion( "A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H12NO6P") +AnnotationAssertion( "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1") +AnnotationAssertion( "DCWXELXMIBXGTH-QMMMGPOBSA-N") +AnnotationAssertion( "261.16840") +AnnotationAssertion( "261.04022") +AnnotationAssertion( "N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O") +AnnotationAssertion( "CHEBI:21991") +AnnotationAssertion( "CHEBI:45080") +AnnotationAssertion( "CHEBI:45158") +AnnotationAssertion( "CHEBI:45187") +AnnotationAssertion( "CHEBI:45209") +AnnotationAssertion( "CHEBI:8171") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21820-51-9") +AnnotationAssertion( "DrugBank:DB01962") +AnnotationAssertion( "KEGG:C06501") +AnnotationAssertion( "PDBeChem:PTR") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11400052") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11782793") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11992381") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1382614") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15022197") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16240095") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16926509") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1718554") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18627164") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2415179") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2477282") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:2576051") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30398859") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7678776") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8041296") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8603380") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9784397") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3150815") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O(4)-phosphono-L-tyrosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-phospho-L-tyrosine") +AnnotationAssertion(Annotation( "ChEBI") "O-phosphono-L-tyrosine") +AnnotationAssertion(Annotation( "ChEBI") "O-phosphotyrosine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphonotyrosine") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphotyrosine") +AnnotationAssertion(Annotation( "ChEBI") "tyrosine phosphate") +AnnotationAssertion( "CHEBI:37788") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phospho-L-tyrosine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (amino sulfonic acid) AnnotationAssertion( "An organosulfonic acid containing one or more amino groups.") @@ -118860,6 +121827,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosulfuric acid derivative") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentane) @@ -119636,6 +122604,7 @@ SubClassOf( (organic thiosulfate) +AnnotationAssertion( "The organic ester of thiosulfuric acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37996") AnnotationAssertion( ) @@ -121606,6 +124575,7 @@ AnnotationAssertion( "acetonitrile") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -123864,6 +126834,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organofluorine insecticide") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (organofluorine pesticide) @@ -124986,6 +127957,7 @@ SubClassOf( ObjectSomeValuesFrom( (ectoparasiticide) +AnnotationAssertion( "Wikipedia:Ectoparasiticide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ectoparasiticides") AnnotationAssertion( "CHEBI:38956") @@ -127814,6 +130786,7 @@ AnnotationAssertion( "hexafluoroacetone") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (dioxolane) @@ -128311,8 +131284,8 @@ AnnotationAssertion(Annotation( "CHEBI:39678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metsulfuron methyl") -SubClassOf( ) SubClassOf( ) +SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -128968,7 +131941,7 @@ AnnotationAssertion( "C62H111N11O12") AnnotationAssertion( "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1") AnnotationAssertion( "PMATZTZNYRCHOR-CGLBZJNRSA-N") -AnnotationAssertion( "1202.61120") +AnnotationAssertion( "1202.635") AnnotationAssertion( "1201.84137") AnnotationAssertion( "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C") AnnotationAssertion( "CHEBI:63586") @@ -130141,6 +133114,44 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-glucopyranose 6-phosphate) + +AnnotationAssertion( "A glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1") +AnnotationAssertion( "NBSCHQHZLSJFNQ-GASJEMHNSA-N") +AnnotationAssertion( "260.13578") +AnnotationAssertion( "260.02972") +AnnotationAssertion( "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1649252") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:299-31-0") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-73-5") +AnnotationAssertion( "DrugBank:DB03581") +AnnotationAssertion( "HMDB:HMDB0001401") +AnnotationAssertion( "KEGG:C00092") +AnnotationAssertion( "KNApSAcK:C00007306") +AnnotationAssertion( "MetaCyc:D-glucose-6-phosphate") +AnnotationAssertion( "PDBeChem:G6Q") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22846255") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1649252") +AnnotationAssertion( "Wikipedia:Glucose_6-phosphate") +AnnotationAssertion( "YMDB:YMDB00947") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucopyranose 6-(dihydrogen phosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "6-O-phosphono-D-glucopyranose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glucose 6-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "Glc6P") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Robison ester") +AnnotationAssertion( "CHEBI:4170") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucopyranose 6-phosphate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium) AnnotationAssertion( "chebi_ontology") @@ -130604,9 +133615,9 @@ AnnotationAssertion( "KEGG:C00738") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-hexopyranose") -AnnotationAssertion(Annotation( "UniProt") "D-hexose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-hexoses") +AnnotationAssertion(Annotation( "UniProt") "a D-hexose") AnnotationAssertion( "CHEBI:4194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-hexose") @@ -130715,6 +133726,7 @@ AnnotationAssertion(rdfs:label "D-he SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (dideuterium oxide) @@ -132094,6 +135106,29 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (beta-L-fructofuranose) + +AnnotationAssertion( "A L-fructofuranose with a beta-configuration at the anomeric position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H12O6") +AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1") +AnnotationAssertion( "RFSUNEUAIZKAJO-AZGQCCRYSA-N") +AnnotationAssertion( "180.15588") +AnnotationAssertion( "180.06339") +AnnotationAssertion( "OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O") +AnnotationAssertion( "CHEBI:37726") +AnnotationAssertion( "CHEBI:43698") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907321") +AnnotationAssertion( "PDBeChem:LFR") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-L-fructofuranose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "BETA-L-FRUCTO-FURANOSE") +AnnotationAssertion( "CHEBI:43703") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "beta-L-fructofuranose") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (butan-1-amine) AnnotationAssertion( "A primary aliphatic amine that is butane substituted by an amino group at position 1.") @@ -133857,6 +136892,8 @@ AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11996889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24202050") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38578027") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38609668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8568292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9140265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9278209") @@ -133952,6 +136989,23 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-phospho-L-serine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6NO5P") +AnnotationAssertion( "167.05724") +AnnotationAssertion( "166.99836") +AnnotationAssertion( "C(*)(=O)[C@H](COP(O)(=O)O)N*") +AnnotationAssertion( "PDBeChem:SEP") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "PDBeChem") "PHOSPHOSERINE") +AnnotationAssertion( "CHEBI:45522") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phospho-L-serine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-2-methylbutyric acid) AnnotationAssertion( "The (R)-enantiomer of 2-methylbutanoic acid.") @@ -134365,6 +137419,7 @@ AnnotationAssertion(Annotation( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-2-nonulopyranosonic acid") AnnotationAssertion(Annotation( "PDBeChem") "5-N-ACETYL-BETA-D-NEURAMINIC ACID") +AnnotationAssertion(Annotation( "ChEBI") "D-glycero-beta-D-galacto-2-nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[Aad21122h-2b_2-6_5*NCC/3=O]/1/") AnnotationAssertion(Annotation( "ChEBI") "beta-Neu5Ac") AnnotationAssertion( "CHEBI:45744") @@ -136316,6 +139371,28 @@ AnnotationAssertion( "diethylene glycol") SubClassOf( ) +# Class: (2,6-dihydroxy-7,9-dihydro-8H-purin-8-one) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-N") +AnnotationAssertion( "168.11042") +AnnotationAssertion( "168.02834") +AnnotationAssertion( "Oc1nc(O)c2[nH]c(=O)[nH]c2n1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1111913") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dihydroxy-7,9-dihydro-8H-purin-8-one") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46811") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,6-dihydroxy-7,9-dihydro-8H-purin-8-one") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1,3-oxazoles) AnnotationAssertion( "chebi_ontology") @@ -136324,6 +139401,51 @@ AnnotationAssertion( "1,3-oxazoles") SubClassOf( ) +# Class: (9H-purine-2,6,8-triol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-N") +AnnotationAssertion( "168.11042") +AnnotationAssertion( "168.02834") +AnnotationAssertion( "Oc1nc(O)c2nc(O)[nH]c2n1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:882687") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9H-purine-2,6,8-triol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46814") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "9H-purine-2,6,8-triol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (7H-purine-2,6,8-triol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-N") +AnnotationAssertion( "168.11042") +AnnotationAssertion( "168.02834") +AnnotationAssertion( "Oc1nc(O)c2[nH]c(O)nc2n1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:882682") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7H-purine-2,6,8-triol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46817") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "7H-purine-2,6,8-triol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (urate anion) AnnotationAssertion( "An organic anion obtained by removal of at least one proton from any uric acid.") @@ -136346,6 +139468,148 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2,6,8-trihydroxypurin-7-ide) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H3N4O3") +AnnotationAssertion( "InChI=1S/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1") +AnnotationAssertion( "JBAXIWFWDDYCFY-UHFFFAOYSA-N") +AnnotationAssertion( "167.10248") +AnnotationAssertion( "167.02106") +AnnotationAssertion( "Oc1nc(O)c2[n-]c(O)nc2n1") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2040247") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6,8-trihydroxypurin-7-ide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46820") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,6,8-trihydroxypurin-7-ide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H3N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-M") +AnnotationAssertion( "167.10248") +AnnotationAssertion( "167.02106") +AnnotationAssertion( "[O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7814420") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1484534") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46821") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2,8-dihydroxy-1H-purin-6-olate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H3N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-M") +AnnotationAssertion( "167.10248") +AnnotationAssertion( "167.02106") +AnnotationAssertion( "Oc1nc2nc(O)[nH]c([O-])c2n1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8628306") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,8-dihydroxy-1H-purin-6-olate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46822") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,8-dihydroxy-1H-purin-6-olate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (1H-purine-2,6,8-triol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-N") +AnnotationAssertion( "168.11042") +AnnotationAssertion( "168.02834") +AnnotationAssertion( "Oc1nc2nc(O)[nH]c(O)c2n1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8620579") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-purine-2,6,8-triol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46823") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1H-purine-2,6,8-triol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H3N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-M") +AnnotationAssertion( "167.10248") +AnnotationAssertion( "167.02106") +AnnotationAssertion( "[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5048655") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46824") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (6-oxo-6,7-dihydro-1H-purine-2,8-diolate) + +AnnotationAssertion( "-2") +AnnotationAssertion( "C5H2N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-L") +AnnotationAssertion( "166.09454") +AnnotationAssertion( "166.01379") +AnnotationAssertion( "[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-oxo-6,7-dihydro-1H-purine-2,8-diolate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46825") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "6-oxo-6,7-dihydro-1H-purine-2,8-diolate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide) + +AnnotationAssertion( "-2") +AnnotationAssertion( "C5H2N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2") +AnnotationAssertion( "LEHOTFFKMJEONL-UHFFFAOYSA-L") +AnnotationAssertion( "166.09454") +AnnotationAssertion( "166.01379") +AnnotationAssertion( "O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:46826") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sarcosinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group.") @@ -136434,6 +139698,34 @@ AnnotationAssertion(rdfs:label "N-( SubClassOf( ) SubClassOf( ) +# Class: (L-tyrosine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C9H9NO2") +AnnotationAssertion( "163.17330") +AnnotationAssertion( "163.06333") +AnnotationAssertion( "O=C(*)[C@@H](N*)CC=1C=CC(=CC1)O") +AnnotationAssertion( "CHEBI:29975") +AnnotationAssertion( "CHEBI:46207") +AnnotationAssertion( "PDBeChem:TYR_LL") +AnnotationAssertion( "RESID:AA0019") +AnnotationAssertion(Annotation( "JCBN") "L-tyrosine residue") +AnnotationAssertion(Annotation( "UniProt") "L-tyrosine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "RESID") "L-tyrosine") +AnnotationAssertion(Annotation( "JCBN") "L-tyrosine acid residue") +AnnotationAssertion(Annotation( "ChEBI") "L-tyrosyl") +AnnotationAssertion(Annotation( "JCBN") "Tyr") +AnnotationAssertion(Annotation( "JCBN") "Y") +AnnotationAssertion( "CHEBI:46858") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-tyrosine residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (indolyl carboxylic acid) AnnotationAssertion( "chebi_ontology") @@ -139630,6 +142922,30 @@ AnnotationAssertion( "bacteriocin") SubClassOf( ) +# Class: (D-glutamine residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H8N2O2") +AnnotationAssertion( "128.12930") +AnnotationAssertion( "128.05858") +AnnotationAssertion( "O=C(*)[C@H](N*)CCC(=O)N") +AnnotationAssertion( "CHEBI:30012") +AnnotationAssertion( "CHEBI:41984") +AnnotationAssertion( "PDBeChem:DGN") +AnnotationAssertion(Annotation( "JCBN") "D-glutamine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-D-Gln-") +AnnotationAssertion(Annotation( "PDBeChem") "D-GLUTAMINE") +AnnotationAssertion(Annotation( "JCBN") "D-Gln") +AnnotationAssertion(Annotation( "ChEBI") "D-glutaminyl") +AnnotationAssertion(Annotation( "JCBN") "DGln") +AnnotationAssertion( "CHEBI:48097") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glutamine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nitric acid) AnnotationAssertion( "A nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms.") @@ -139952,6 +143268,7 @@ AnnotationAssertion(rdfs:label "tri SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -140745,6 +144062,39 @@ AnnotationAssertion( "thiophenol") SubClassOf( ) +# Class: (7H-xanthine) + +AnnotationAssertion( "An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O2") +AnnotationAssertion( "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)") +AnnotationAssertion( "LRFVTYWOQMYALW-UHFFFAOYSA-N") +AnnotationAssertion( "152.11102") +AnnotationAssertion( "152.03343") +AnnotationAssertion( "O=c1[nH]c2nc[nH]c2c(=O)[nH]1") +AnnotationAssertion( "BPDB:2153") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8733") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-89-6") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-89-6") +AnnotationAssertion( "DrugBank:DB02134") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:142613") +AnnotationAssertion( "HMDB:HMDB0000292") +AnnotationAssertion( "KEGG:C00385") +AnnotationAssertion( "KNApSAcK:C00019660") +AnnotationAssertion( "MetaCyc:XANTHINE") +AnnotationAssertion( "PDBeChem:XAN") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8733") +AnnotationAssertion( "Wikipedia:Xanthine") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dihydro-1H-purine-2,6-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xanthine") +AnnotationAssertion( "CHEBI:48517") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "7H-xanthine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (aryloxypyrimidine) AnnotationAssertion( "chebi_ontology") @@ -141851,6 +145201,25 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (L-glyceraldehyde 3-phosphate) + +AnnotationAssertion( "0") +AnnotationAssertion( "C3H7O6P") +AnnotationAssertion( "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1") +AnnotationAssertion( "LXJXRIRHZLFYRP-GSVOUGTGSA-N") +AnnotationAssertion( "170.05784") +AnnotationAssertion( "169.99802") +AnnotationAssertion( "[H]C(=O)[C@@H](O)COP(O)(O)=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725006") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-hydroxy-3-oxopropyl dihydrogen phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:48932") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-glyceraldehyde 3-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((E)-roxithromycin) AnnotationAssertion( "A major geometrical isomer of roxithromycin.") @@ -142459,6 +145828,48 @@ AnnotationAssertion( "beta-lactone") SubClassOf( ) +# Class: (5,7-dihydro-1H-purine-2,6,8(9H)-trione) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H4N4O3") +AnnotationAssertion( "InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)") +AnnotationAssertion( "KLMXEVHMXUCFEP-UHFFFAOYSA-N") +AnnotationAssertion( "168.11042") +AnnotationAssertion( "168.02834") +AnnotationAssertion( "O=C1NC2C(=O)NC(=O)N=C2N1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,7-dihydro-1H-purine-2,6,8(9H)-trione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:49051") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5,7-dihydro-1H-purine-2,6,8(9H)-trione") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: ((R)-2,3-dihydroxy-3-methylbutanoate) + +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H9O4") +AnnotationAssertion( "InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1") +AnnotationAssertion( "JTEYKUFKXGDTEU-VKHMYHEASA-M") +AnnotationAssertion( "133.12256") +AnnotationAssertion( "133.05063") +AnnotationAssertion( "CC(C)(O)[C@@H](O)C([O-])=O") +AnnotationAssertion( "KEGG:C04272") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,3-dihydroxy-3-methylbutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(2R)-2,3-dihydroxy-3-methylbutanoate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2,3-Dihydroxy-isovalerate") +AnnotationAssertion( "CHEBI:49072") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(R)-2,3-dihydroxy-3-methylbutanoate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (beta-propiolactone) AnnotationAssertion( "0") @@ -144087,6 +147498,19 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (phenylethylamine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C8H11N") +AnnotationAssertion( "121.180") +AnnotationAssertion( "121.08915") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenylethanamine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:50048") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "phenylethylamine") +SubClassOf( ) + # Class: (p-menthadiene) AnnotationAssertion( "A monoterpene that consists of an unsaturated p-menthane skeleton having two double bonds.") @@ -145569,6 +148993,34 @@ AnnotationAssertion( "1-hydroxyethyl group") SubClassOf( ) +# Class: (L-proline residue) + +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO") +AnnotationAssertion( "97.11520") +AnnotationAssertion( "97.05276") +AnnotationAssertion( "O=C(*)[C@@H]1CCCN1*") +AnnotationAssertion( "CHEBI:30017") +AnnotationAssertion( "CHEBI:45273") +AnnotationAssertion( "PDBeChem:PRO_LL") +AnnotationAssertion( "RESID:AA0015") +AnnotationAssertion(Annotation( "JCBN") "L-proline residue") +AnnotationAssertion(Annotation( "UniProt") "L-proline residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "JCBN") "-Pro-") +AnnotationAssertion(Annotation( "RESID") "L-proline") +AnnotationAssertion(Annotation( "ChEBI") "L-prolyl") +AnnotationAssertion(Annotation( "JCBN") "P") +AnnotationAssertion(Annotation( "JCBN") "Pro") +AnnotationAssertion( "CHEBI:50342") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-proline residue") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (avermectin) AnnotationAssertion( "Any of the macrolides obtained as fermentation products from the bacterium Streptomyces avermitilis and consisting of a 16-membered macrocyclic backbone that is fused both benzofuran and spiroketal functions and contains a disaccharide substituent. They have significant anthelmintic and insecticidal properties.") @@ -149165,6 +152617,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monofluorobenzene") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (ylide) @@ -154063,6 +157516,62 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glyceraldehyde) + +AnnotationAssertion( "An aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6O3") +AnnotationAssertion( "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2") +AnnotationAssertion( "MNQZXJOMYWMBOU-UHFFFAOYSA-N") +AnnotationAssertion( "90.07794") +AnnotationAssertion( "90.03169") +AnnotationAssertion( "[H]C(=O)C(O)CO") +AnnotationAssertion( "CHEBI:24343") +AnnotationAssertion( "CHEBI:387614") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635844") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:367-47-5") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-82-6") +AnnotationAssertion( "DrugBank:DB02536") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:164389") +AnnotationAssertion( "HMDB:HMDB0001051") +AnnotationAssertion( "KEGG:C02154") +AnnotationAssertion( "KNApSAcK:C00007413") +AnnotationAssertion( "MetaCyc:CPD0-1551") +AnnotationAssertion(Annotation( "ChEMBL") "PMID:18087047") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18256486") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18791692") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20371493") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21707087") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543734") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9506998") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635844") +AnnotationAssertion( "Wikipedia:Glyceraldehyde") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydroxypropanal") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyceraldehyde") +AnnotationAssertion(Annotation( "ChEBI") "glyceraldehyde") +AnnotationAssertion(Annotation( "UniProt") "glyceraldehyde") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-glyceraldehyde") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-Dihydroxypropanal") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-Dihydroxypropionaldehyde") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aldotriose") +AnnotationAssertion(Annotation( "ChemIDplus") "DL-glyceraldehyde") +AnnotationAssertion(Annotation( "ChEBI") "Glyceraldehyd") +AnnotationAssertion(Annotation( "ChEBI") "Glycerinaldehyd") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycerose") +AnnotationAssertion(Annotation( "ChEBI") "Glyzerinaldehyd") +AnnotationAssertion(Annotation( "ChemIDplus") "alpha,beta-dihydroxypropionaldehyde") +AnnotationAssertion(Annotation( "ChEBI") "gliceraldehido") +AnnotationAssertion(Annotation( "ChemIDplus") "glyceric aldehyde") +AnnotationAssertion(Annotation( "ChemIDplus") "glycerinaldehyde") +AnnotationAssertion(Annotation( "ChemIDplus") "glycerinformal") +AnnotationAssertion(Annotation( "ChEBI") "glycerose") +AnnotationAssertion( "CHEBI:5445") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glyceraldehyde") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (homovanillic acid) AnnotationAssertion( "A monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite.") @@ -155364,6 +158873,7 @@ AnnotationAssertion( "echinocandin") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-sn-phosphatidyl-L-serine(1-)) @@ -155468,6 +158978,31 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (succinyl-CoA(5-)) + +AnnotationAssertion( "An acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups.") +AnnotationAssertion( "-5") +AnnotationAssertion( "C25H35N7O19P3S") +AnnotationAssertion( "InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1") +AnnotationAssertion( "VNOYUJKHFWYWIR-ITIYDSSPSA-I") +AnnotationAssertion( "862.56700") +AnnotationAssertion( "862.09487") +AnnotationAssertion( "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "S-(3-carboxy-propionyl)-CoA(5-)") +AnnotationAssertion(Annotation( "ChEBI") "S-(hydrogen succinyl)CoA(5-)") +AnnotationAssertion(Annotation( "UniProt") "succinyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "succinyl-CoA pentaanion") +AnnotationAssertion(Annotation( "ChEBI") "succinyl-coenzyme A(5-)") +AnnotationAssertion( "CHEBI:57292") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "succinyl-CoA(5-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((-)-ephedrinium) AnnotationAssertion( "Conjugate acid of (-)-ephedrine.") @@ -155556,6 +159091,25 @@ AnnotationAssertion(rdfs:label "pro SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((S)-methylmalonyl-CoA(5-)) + +AnnotationAssertion( "Pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.") +AnnotationAssertion( "-5") +AnnotationAssertion( "C25H35N7O19P3S") +AnnotationAssertion( "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1") +AnnotationAssertion( "MZFOKIKEPGUZEN-IBNUZSNCSA-I") +AnnotationAssertion( "862.56700") +AnnotationAssertion( "862.09487") +AnnotationAssertion( "C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(S)-methylmalonyl-CoA") +AnnotationAssertion( "CHEBI:57327") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(S)-methylmalonyl-CoA(5-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glutaryl-CoA(5-)) AnnotationAssertion( "An acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.") @@ -155580,6 +159134,29 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (palmitoyl-CoA(4-)) + +AnnotationAssertion( "A saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C37H62N7O17P3S") +AnnotationAssertion( "InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1") +AnnotationAssertion( "MNBKLUUYKPBKDU-BBECNAHFSA-J") +AnnotationAssertion( "1001.914") +AnnotationAssertion( "1001.31577") +AnnotationAssertion( "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "hexadecanoyl-CoA") +AnnotationAssertion( "CHEBI:57379") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (malonyl-CoA(5-)) AnnotationAssertion( "Pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.") @@ -155601,6 +159178,31 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (propionyl-CoA(4-)) + +AnnotationAssertion( "Tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C24H36N7O17P3S") +AnnotationAssertion( "InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1") +AnnotationAssertion( "QAQREVBBADEHPA-IEXPHMLFSA-J") +AnnotationAssertion( "819.56600") +AnnotationAssertion( "819.11232") +AnnotationAssertion( "CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12") +AnnotationAssertion( "MetaCyc:PROPIONYL-COA") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "propanoyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "propanoyl-CoA tetraanion") +AnnotationAssertion(Annotation( "ChEBI") "propanoyl-Coenzyme A(4-)") +AnnotationAssertion( "CHEBI:57392") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "propionyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (prostaglandin F2alpha(1-)) AnnotationAssertion( "A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3.") @@ -155891,6 +159493,29 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-phosphonato-L-serine(2-)) + +AnnotationAssertion( "An O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C3H6NO6P") +AnnotationAssertion( "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1") +AnnotationAssertion( "BZQFBWGGLXLEPQ-REOHCLBHSA-L") +AnnotationAssertion( "183.05660") +AnnotationAssertion( "182.99437") +AnnotationAssertion( "[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-(phosphonatooxy)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammonio-3-(phosphonatooxy)propanoate") +AnnotationAssertion(Annotation( "UniProt") "O-phospho-L-serine") +AnnotationAssertion( "CHEBI:57524") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phosphonato-L-serine(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (geranylgeranyl diphosphate(3-)) AnnotationAssertion( "Trianion of geranylgeranyl diphosphate arising from deprotonation of the three acidic OH groups of the diphosphate.") @@ -156112,6 +159737,28 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-phosphonato-D-glyceroyl phosphate(4-)) + +AnnotationAssertion( "Tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C3H4O10P2") +AnnotationAssertion( "InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1") +AnnotationAssertion( "LJQLQCAXBUHEAZ-UWTATZPHSA-J") +AnnotationAssertion( "262.00540") +AnnotationAssertion( "261.92797") +AnnotationAssertion( "O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(phosphate)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(2R)-3-phospho-glyceroyl phosphate") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphonato-D-glyceroyl phosphate tetraanion") +AnnotationAssertion( "CHEBI:57604") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phosphonato-D-glyceroyl phosphate(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (5-oxoprolinate) AnnotationAssertion( "The conjugate base of 5-oxoproline.") @@ -156236,6 +159883,30 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (beta-D-fructofuranose 6-phosphate(2-)) + +AnnotationAssertion( "An organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H11O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1") +AnnotationAssertion( "BGWGXPAPYGQALX-ARQDHWQXSA-L") +AnnotationAssertion( "258.11990") +AnnotationAssertion( "258.01407") +AnnotationAssertion( "OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6422468") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-fructofuranose 6-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "6-O-phosphonato-beta-D-fructofuranose") +AnnotationAssertion(Annotation( "ChEBI") "beta-D-fructofuranose 6-phosphate dianion") +AnnotationAssertion(Annotation( "UniProt") "beta-D-fructose 6-phosphate") +AnnotationAssertion( "CHEBI:57634") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "beta-D-fructofuranose 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1,2-diacyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group.") @@ -156475,6 +160146,30 @@ AnnotationAssertion(rdfs:label "D-t SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-D-ribose 1-phosphate(2-)) + +AnnotationAssertion( "Dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C5H9O8P") +AnnotationAssertion( "InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1") +AnnotationAssertion( "YXJDFQJKERBOBM-TXICZTDVSA-L") +AnnotationAssertion( "228.09390") +AnnotationAssertion( "228.00350") +AnnotationAssertion( "OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6893776") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-ribofuranose 1-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-O-phosphonato-alpha-D-ribofuranose") +AnnotationAssertion(Annotation( "UniProt") "alpha-D-ribose 1-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "alpha-D-ribose 1-phosphate dianion") +AnnotationAssertion( "CHEBI:57720") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-D-ribose 1-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dCTP(3-)) AnnotationAssertion( "A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups.") @@ -156713,6 +160408,30 @@ AnnotationAssertion(rdfs:label "L-v SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2-acetyllactate) + +AnnotationAssertion( "The conjugate base of 2-acetyllactic acid; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H7O4") +AnnotationAssertion( "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1") +AnnotationAssertion( "NMDWGEGFJUBKLB-UHFFFAOYSA-M") +AnnotationAssertion( "131.10670") +AnnotationAssertion( "131.03498") +AnnotationAssertion( "CC(=O)C(C)(O)C([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7089436") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-2-methyl-3-oxobutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "2-acetolactate") +AnnotationAssertion(Annotation( "ChEBI") "2-acetyllactate anion") +AnnotationAssertion(Annotation( "ChEBI") "2-acetyllactate(1-)") +AnnotationAssertion( "CHEBI:57774") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-acetyllactate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hydrochlorothiazide) AnnotationAssertion( "A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure.") @@ -156914,6 +160633,28 @@ AnnotationAssertion(rdfs:label "L-m SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (preuroporphyrinogen(8-)) + +AnnotationAssertion( "Octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3.") +AnnotationAssertion( "-8") +AnnotationAssertion( "C40H38N4O17") +AnnotationAssertion( "InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8") +AnnotationAssertion( "WDFJYRZCZIUBPR-UHFFFAOYSA-F") +AnnotationAssertion( "846.74630") +AnnotationAssertion( "846.22758") +AnnotationAssertion( "OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,8,13,18-tetrakis(carboxylatomethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "hydroxymethylbilane") +AnnotationAssertion(Annotation( "ChEBI") "preuroporphyrinogen octaanion") +AnnotationAssertion( "CHEBI:57845") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "preuroporphyrinogen(8-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (UDP-N-acetyl-D-galactosamine(2-)) AnnotationAssertion( "Dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3.") @@ -157084,7 +160825,6 @@ AnnotationAssertion(Annotation( "CHEBI:57875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-acyl-sn-glycero-3-phosphocholine") -SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) @@ -157538,8 +161278,8 @@ AnnotationAssertion( "CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4083310") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(4Z,15Z)-bilirubin IXalpha") AnnotationAssertion(Annotation( "ChEBI") "2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoate") -AnnotationAssertion(Annotation( "UniProt") "bilirubin IXalpha") AnnotationAssertion(Annotation( "ChEBI") "bilirubin dianion") AnnotationAssertion( "CHEBI:57977") AnnotationAssertion( ) @@ -157640,6 +161380,27 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-phosphoglycerate(3-)) + +AnnotationAssertion( "Trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C3H4O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3") +AnnotationAssertion( "OSJPPGNTCRNQQC-UHFFFAOYSA-K") +AnnotationAssertion( "183.034") +AnnotationAssertion( "182.97111") +AnnotationAssertion( "C(C(COP(=O)([O-])[O-])O)([O-])=O") +AnnotationAssertion( "CHEBI:88352") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "3-phosphoglycerate") +AnnotationAssertion( "CHEBI:57998") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phosphoglycerate(3-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (D-glutamine zwitterion) AnnotationAssertion( "Zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") @@ -157748,6 +161509,32 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (glyceraldehyde 3-phosphate(2-)) + +AnnotationAssertion( "An organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C3H5O6P") +AnnotationAssertion( "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2") +AnnotationAssertion( "LXJXRIRHZLFYRP-UHFFFAOYSA-L") +AnnotationAssertion( "168.04200") +AnnotationAssertion( "167.98347") +AnnotationAssertion( "[H]C(=O)C(O)COP([O-])([O-])=O") +AnnotationAssertion( "MetaCyc:CPD0-2032") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16697986") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1876301") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-oxopropyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "glyceraldehyde 3-phosphate") +AnnotationAssertion(Annotation( "UniProt") "glyceraldehyde 3-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "glyceraldehyde 3-phosphate dianion") +AnnotationAssertion( "CHEBI:58027") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "glyceraldehyde 3-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (dimethylaminium) AnnotationAssertion( "An organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3.") @@ -158480,6 +162267,55 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (alpha-D-glucose 6-phosphate(2-)) + +AnnotationAssertion( "A D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H11O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1") +AnnotationAssertion( "NBSCHQHZLSJFNQ-DVKNGEFBSA-L") +AnnotationAssertion( "258.11990") +AnnotationAssertion( "258.01407") +AnnotationAssertion( "O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16697986") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7519041") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-glucopyranose 6-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "6-O-phosphonato-alpha-D-glucopyranose") +AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucose 6-phosphate") +AnnotationAssertion(Annotation( "UniProt") "alpha-D-glucose 6-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucose 6-phosphate dianion") +AnnotationAssertion( "CHEBI:58225") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alpha-D-glucose 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (carbamoyl phosphate(2-)) + +AnnotationAssertion( "A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "CH2NO5P") +AnnotationAssertion( "InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-2") +AnnotationAssertion( "FFQKYPRQEYGKAF-UHFFFAOYSA-L") +AnnotationAssertion( "139.00400") +AnnotationAssertion( "138.96816") +AnnotationAssertion( "NC(=O)OP([O-])([O-])=O") +AnnotationAssertion(Annotation( "Reaxys") "CAS:63082-13-3") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3944499") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbamoyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "carbamoyl phosphate") +AnnotationAssertion(Annotation( "ChEBI") "carbamoyl phosphate dianion") +AnnotationAssertion( "CHEBI:58228") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "carbamoyl phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (CTP(3-)) AnnotationAssertion( "A ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3.") @@ -158561,6 +162397,56 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-phosphonato-D-glycerate(3-)) + +AnnotationAssertion( "An organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C3H4O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1") +AnnotationAssertion( "OSJPPGNTCRNQQC-UWTATZPHSA-K") +AnnotationAssertion( "183.03340") +AnnotationAssertion( "182.96946") +AnnotationAssertion( "O[C@H](COP([O-])([O-])=O)C([O-])=O") +AnnotationAssertion( "MetaCyc:G3P") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-3-(phosphonatooxy)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(2R)-3-phosphoglycerate") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphonato-D-glycerate") +AnnotationAssertion(Annotation( "ChEBI") "3-phosphonato-D-glycerate trianion") +AnnotationAssertion( "CHEBI:58272") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phosphonato-D-glycerate(3-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2-phosphonato-D-glycerate(3-)) + +AnnotationAssertion( "An organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C3H4O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1") +AnnotationAssertion( "GXIURPTVHJPJLF-UWTATZPHSA-K") +AnnotationAssertion( "183.03340") +AnnotationAssertion( "182.97111") +AnnotationAssertion( "OC[C@@H](OP([O-])([O-])=O)C([O-])=O") +AnnotationAssertion( "MetaCyc:2-PG") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3-hydroxy-2-(phosphonatooxy)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(2R)-2-phosphoglycerate") +AnnotationAssertion(Annotation( "ChEBI") "2-phosphonato-D-glycerate") +AnnotationAssertion(Annotation( "ChEBI") "2-phosphonato-D-glycerate trianion") +AnnotationAssertion( "CHEBI:58289") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-phosphonato-D-glycerate(3-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glutathione disulfide(2-)) AnnotationAssertion( "A doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3.") @@ -159280,6 +163166,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((2S)-2-hydroxy-2-methyl-3-oxobutanoate) + +AnnotationAssertion( "conjugate base of (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H7O4") +AnnotationAssertion( "InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1") +AnnotationAssertion( "NMDWGEGFJUBKLB-YFKPBYRVSA-M") +AnnotationAssertion( "131.10670") +AnnotationAssertion( "131.03498") +AnnotationAssertion( "CC(=O)[C@](C)(O)C([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3604088") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-hydroxy-2-methyl-3-oxobutanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(2S)-2-acetolactate") +AnnotationAssertion( "CHEBI:58476") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(2S)-2-hydroxy-2-methyl-3-oxobutanoate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (N-acetyl-D-amino acid anion) AnnotationAssertion( "The conjugate base of an N-acetyl-D-amino acid.") @@ -159600,6 +163506,46 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((R)-1-pyrroline-5-carboxylate) + +AnnotationAssertion( "A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C5H6NO2") +AnnotationAssertion( "InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1") +AnnotationAssertion( "DWAKNKKXGALPNW-SCSAIBSYSA-M") +AnnotationAssertion( "112.10720") +AnnotationAssertion( "112.04040") +AnnotationAssertion( "[O-]C(=O)[C@H]1CCC=N1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3,4-dihydro-2H-pyrrole-2-carboxylate") +AnnotationAssertion(Annotation( "UniProt") "(R)-1-pyrroline-5-carboxylate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:58667") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(R)-1-pyrroline-5-carboxylate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (O-phosphonatooxy-D-serine(2-)) + +AnnotationAssertion( "An O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C3H6NO6P") +AnnotationAssertion( "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1") +AnnotationAssertion( "BZQFBWGGLXLEPQ-UWTATZPHSA-L") +AnnotationAssertion( "183.05660") +AnnotationAssertion( "182.99327") +AnnotationAssertion( "[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-3-(phosphonatooxy)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "O-phospho-D-serine") +AnnotationAssertion( "CHEBI:58680") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phosphonatooxy-D-serine(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (imidacloprid) AnnotationAssertion( "An imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1.") @@ -159880,7 +163826,7 @@ SubClassOf( ObjectSomeValuesFrom( "A secondary aliphatic amine protonated on nitrogen.") AnnotationAssertion( "+1") AnnotationAssertion( "CH4NR2") -AnnotationAssertion( "30.04920") +AnnotationAssertion( "30.049") AnnotationAssertion( "30.03437") AnnotationAssertion( "[*]C[NH2+][*]") AnnotationAssertion( "chebi_ontology") @@ -159980,15 +163926,22 @@ AnnotationAssertion( "cyclic tetrapyrrole anion") SubClassOf( ) -# Class: (amino-acid cation residue) +# Class: (cationic amino-acid residue) AnnotationAssertion( "An amino-acid residue protonated on nitrogen.") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "amino acid cation residue") +AnnotationAssertion(Annotation( "ChEBI") "amino acid cation residues") +AnnotationAssertion(Annotation( "ChEBI") "amino-acid cation residue") AnnotationAssertion(Annotation( "ChEBI") "amino-acid cation residues") +AnnotationAssertion(Annotation( "ChEBI") "cationic amino acid residue") +AnnotationAssertion(Annotation( "ChEBI") "cationic amino acid residues") +AnnotationAssertion(Annotation( "ChEBI") "cationic amino-acid residues") AnnotationAssertion( "CHEBI:58942") AnnotationAssertion( ) -AnnotationAssertion(rdfs:label "amino-acid cation residue") +AnnotationAssertion(rdfs:label "cationic amino-acid residue") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino-acid cation residue) @@ -161753,6 +165706,27 @@ AnnotationAssertion( "hemiketal") SubClassOf( ) +# Class: (D-glyceraldehyde 3-phosphate(2-)) + +AnnotationAssertion( "Dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C3H5O6P") +AnnotationAssertion( "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1") +AnnotationAssertion( "LXJXRIRHZLFYRP-VKHMYHEASA-L") +AnnotationAssertion( "168.04200") +AnnotationAssertion( "167.98347") +AnnotationAssertion( "[H]C(=O)[C@H](O)COP([O-])([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6139851") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-3-oxopropyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "D-glyceraldehyde 3-phosphate") +AnnotationAssertion(Annotation( "ChEBI") "D-glyceraldehyde 3-phosphate dianion") +AnnotationAssertion( "CHEBI:59776") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glyceraldehyde 3-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ketal) AnnotationAssertion( "An acetal of formula R2C(OR)2 (R =/= H) derived from a ketone by replacement of the oxo group by two hydrocarbyloxy groups. The class name 'ketals', once abandoned by IUPAC, has been reinstated as a subclass of acetals.") @@ -162225,6 +166199,43 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (methylmalonyl-CoA(5-)) + +AnnotationAssertion( "Pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-5") +AnnotationAssertion( "C25H35N7O19P3S") +AnnotationAssertion( "InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1") +AnnotationAssertion( "MZFOKIKEPGUZEN-FBMOWMAESA-I") +AnnotationAssertion( "862.56700") +AnnotationAssertion( "862.09487") +AnnotationAssertion( "CC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "methylmalonyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "methylmalonyl-CoA pentaanion") +AnnotationAssertion( "CHEBI:59916") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "methylmalonyl-CoA(5-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (acyl monophosphate(2-)) + +AnnotationAssertion( "The dianion of an acyl monophosphate compound arising from deprotonation of both phosphate OH groups; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "CO5PR") +AnnotationAssertion( "122.98150") +AnnotationAssertion( "122.94833") +AnnotationAssertion( "[O-]P([O-])(=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "acyl monophosphate dianion") +AnnotationAssertion(Annotation( "UniProt") "an acyl phosphate") +AnnotationAssertion( "CHEBI:59918") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "acyl monophosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (EC 1.14.18.1 (tyrosinase) inhibitor) AnnotationAssertion( "Any EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor that interferes with the action of tyrosinase (monophenol monooxygenase), EC 1.14.18.1, an enzyme that catalyses the oxidation of phenols (such as tyrosine) and is widespread in plants and animals.") @@ -162698,6 +166709,22 @@ AnnotationAssertion( "peptide cation") SubClassOf( ) +# Class: (acyl monophosphate(1-)) + +AnnotationAssertion( "The monoanion of an acyl monophosphate compound arising from deprotonation of one of the phosphate OH groups.") +AnnotationAssertion( "-1") +AnnotationAssertion( "CHO5PR") +AnnotationAssertion( "123.98940") +AnnotationAssertion( "123.95616") +AnnotationAssertion( "OP([O-])(=O)OC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:60199") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "acyl monophosphate(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (divalent metal cation) AnnotationAssertion( "A metal cation with a valence of two.") @@ -163593,6 +167620,25 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn residue) + +AnnotationAssertion( "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched hexasaccharide consisting of three D-mannosyl residues and three N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom.") +AnnotationAssertion( "0") +AnnotationAssertion( "C46H75N5O32") +AnnotationAssertion( "1210.10200") +AnnotationAssertion( "1209.43952") +AnnotationAssertion( "[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)NC(C[C@@H](C(=O)*)N*)=O)NC(C)=O)O)NC(C)=O)O)O") +AnnotationAssertion( "KEGG:G00014") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_GLYCAN") "(GlcNAc)3 (Man)3 (Asn)1") +AnnotationAssertion(Annotation( "UniProt") "N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-L-Asn residue") +AnnotationAssertion( "CHEBI:60615") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (NMDA receptor antagonist) AnnotationAssertion( "Any substance that inhibits the action of N-methyl-D-aspartate (NMDA) receptors. They tend to induce a state known as dissociative anesthesia, marked by catalepsy, amnesia, and analgesia, while side effects can include hallucinations, nightmares, and confusion. Due to their psychotomimetic effects, many NMDA receptor antagonists are used as recreational drugs.") @@ -163647,6 +167693,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc}-Asn residue) + +AnnotationAssertion( "An N(4)-glycosylated asparagine residue in which the glycan moiety is a branched heptasaccharide consisting of three D-mannosyl residues and four N-acetylglucosamine residues, one of which at the reducing end is bonded to the asparagine N(4) atom.") +AnnotationAssertion( "0") +AnnotationAssertion( "C54H88N6O37") +AnnotationAssertion( "1413.29450") +AnnotationAssertion( "1412.51889") +AnnotationAssertion( "[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)NC(C[C@@H](C(=O)*)N*)=O)NC(C)=O)O)NC(C)=O)O)O") +AnnotationAssertion( "KEGG:G00015") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32766577") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_GLYCAN") "(GlcNAc)4 (Man)3 (Asn)1") +AnnotationAssertion(Annotation( "UniProt") "N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc}-L-Asn residue") +AnnotationAssertion( "CHEBI:60651") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc}-Asn residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (valproate) AnnotationAssertion( "A branched-chain saturated fatty acid anion that is the conjugate base of valproic acid.") @@ -164086,6 +168152,18 @@ AnnotationAssertion( "adjuvant") SubClassOf( ) +# Class: (immunogen) + +AnnotationAssertion( "An antigen capable, on its own, of inducing an immune response.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19152635") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19328011") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19397283") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:60816") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "immunogen") +SubClassOf( ) + # Class: (tubulin modulator) AnnotationAssertion( "Any substance that interacts with tubulin to inhibit or promote polymerisation of microtubules.") @@ -164754,8 +168832,7 @@ AnnotationAssertion(Annotation( "CHEBI:61205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docosatetraenoic acid") -SubClassOf( ) -SubClassOf( ) +SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) @@ -165234,6 +169311,83 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-fructofuranose 6-phosphate(2-)) + +AnnotationAssertion( "An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H11O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1") +AnnotationAssertion( "BGWGXPAPYGQALX-VRPWFDPXSA-L") +AnnotationAssertion( "258.11990") +AnnotationAssertion( "258.01407") +AnnotationAssertion( "OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4909407") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-O-phosphonato-D-fructofuranose") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "D-fructofuranose 6-phosphate") +AnnotationAssertion(Annotation( "SUBMITTER") "D-fructofuranose 6-phosphate dianion") +AnnotationAssertion(Annotation( "UniProt") "D-fructose 6-phosphate") +AnnotationAssertion( "CHEBI:61527") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-fructofuranose 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-glucopyranose 6-phosphate(2-)) + +AnnotationAssertion( "An organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H11O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1") +AnnotationAssertion( "NBSCHQHZLSJFNQ-GASJEMHNSA-L") +AnnotationAssertion( "258.11990") +AnnotationAssertion( "258.01517") +AnnotationAssertion( "OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O") +AnnotationAssertion( "MetaCyc:D-glucopyranose-6-phosphate") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22846255") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4149794") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucopyranose 6-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "6-O-phosphonato-D-glucopyranose") +AnnotationAssertion(Annotation( "ChEBI") "D-glucopyranose 6-phosphate dianion") +AnnotationAssertion(Annotation( "UniProt") "D-glucose 6-phosphate") +AnnotationAssertion( "CHEBI:61548") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-glucopyranose 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (D-fructofuranose 6-phosphate) + +AnnotationAssertion( "The five-membered ring form of D-fructose 6-phosphate.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1") +AnnotationAssertion( "BGWGXPAPYGQALX-VRPWFDPXSA-N") +AnnotationAssertion( "260.13580") +AnnotationAssertion( "260.02972") +AnnotationAssertion( "OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:643-13-0") +AnnotationAssertion( "KEGG:C00085") +AnnotationAssertion( "KNApSAcK:C00007305") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8799493") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2218203") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-fructofuranose 6-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "6-O-phosphono-D-fructofuranose") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Fructose 6-phosphate") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Fructose 6-phosphoric acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neuberg ester") +AnnotationAssertion( "CHEBI:61553") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-fructofuranose 6-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nucleoside 5'-triphoshate(4-)) AnnotationAssertion( "A ribonucleoside triphosphate oxoanion arising from global deprotonation of the triphosphate groups of any nucleoside triphosphate; major species at pH 7.3.") @@ -165306,6 +169460,25 @@ AnnotationAssertion(rdfs:label "2'- SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-hexopyranose 6-phosphate(2-)) + +AnnotationAssertion( "The organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C6H11O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1") +AnnotationAssertion( "NBSCHQHZLSJFNQ-KNZZERQRSA-L") +AnnotationAssertion( "258.11990") +AnnotationAssertion( "258.01517") +AnnotationAssertion( "OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:D-HEXOSE-6-PHOSPHATE") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "D-hexopyranose 6-phosphate") +AnnotationAssertion( "CHEBI:61567") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-hexopyranose 6-phosphate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (p-nitrophenyl group) AnnotationAssertion( "An aryl group obtained via removal of the hydrogen atom from the 4-position of nitrobenzene.") @@ -165403,6 +169576,23 @@ AnnotationAssertion( "2'-deoxyribonucleoside triphosphate oxoanion") SubClassOf( ) +# Class: (D-hexopyranose 6-phosphate) + +AnnotationAssertion( "Any D-hexose 6-phosphate in which the hexose is in the pyranose form.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13O9P") +AnnotationAssertion( "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3?,4?,5?,6?/m1/s1") +AnnotationAssertion( "NBSCHQHZLSJFNQ-KNZZERQRSA-N") +AnnotationAssertion( "260.13580") +AnnotationAssertion( "260.02972") +AnnotationAssertion( "OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:61667") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-hexopyranose 6-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (amino cyclitol) AnnotationAssertion( "Any cyclitol having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups.") @@ -165686,6 +169876,26 @@ AnnotationAssertion(rdfs:label "hyd SubClassOf( ) SubClassOf( ) +# Class: (short-chain fatty acyl-CoA) + +AnnotationAssertion( "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any short-chain fatty acid.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20371198") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20376488") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20429031") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "SCFA-CoA") +AnnotationAssertion(Annotation( "ChEBI") "SCFA-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "SCFA-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "SCFA-coenzyme As") +AnnotationAssertion(Annotation( "ChEBI") "short-chain fatty acyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "short-chain fatty acyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "short-chain fatty acyl-coenzyme As") +AnnotationAssertion( "CHEBI:61905") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "short-chain fatty acyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (EC 1.14.13.39 (nitric oxide synthase) inhibitor) AnnotationAssertion( "An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of nitric oxide synthase (EC 1.14.13.39).") @@ -165768,6 +169978,23 @@ AnnotationAssertion(rdfs:label "mic SubClassOf( ) SubClassOf( ) +# Class: (trans-4-hydroxy-L-proline residue) + +AnnotationAssertion( "An alpha-amino-acid residue derived from trans-4-hydroxy-L-proline.") +AnnotationAssertion( "0") +AnnotationAssertion( "C5H7NO2") +AnnotationAssertion( "113.11460") +AnnotationAssertion( "113.04768") +AnnotationAssertion( "[C@H]1(C[C@@H](O)CN1*)C(*)=O") +AnnotationAssertion(Annotation( "UniProt") "trans-4-hydroxy-L-proline residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hydroxyproline residue") +AnnotationAssertion( "CHEBI:61965") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "trans-4-hydroxy-L-proline residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (metabotropic glutamate receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a metabotropic glutamate receptor.") @@ -165779,6 +170006,42 @@ AnnotationAssertion( "metabotropic glutamate receptor agonist") SubClassOf( ) +# Class: (O(4)-phospho-L-tyrosine residue) + +AnnotationAssertion( "An alpha-amino-acid residue derived from O(4)-phospho-L-tyrosine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H10NO5P") +AnnotationAssertion( "243.15320") +AnnotationAssertion( "243.02966") +AnnotationAssertion( "C(=O)([C@H](CC1=CC=C(C=C1)OP(=O)(O)O)N*)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O(4)-phosphotyrosine residue") +AnnotationAssertion(Annotation( "ChEBI") "O-phospho-L-tyrosine residue") +AnnotationAssertion(Annotation( "ChEBI") "O-phosphotyrosine residue") +AnnotationAssertion( "CHEBI:61972") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phospho-L-tyrosine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (O(4)-phosphonato-L-tyrosine(2-) residue) + +AnnotationAssertion( "An alpha-amino-acid residue anion derived from O(4)-phosphonato-L-tyrosine(2-)") +AnnotationAssertion( "-2") +AnnotationAssertion( "C9H8NO5P") +AnnotationAssertion( "241.13730") +AnnotationAssertion( "241.01401") +AnnotationAssertion( "C(=O)([C@H](CC1=CC=C(C=C1)OP(=O)([O-])[O-])N*)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "O(4)-phosphotyrosine residue") +AnnotationAssertion( "CHEBI:61978") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phosphonato-L-tyrosine(2-) residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((S)-azetidine-2-carboxylic acid) AnnotationAssertion( "The (S)-enantiomer of azetidine-2-carboxylic acid.") @@ -166050,6 +170313,33 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor) + +AnnotationAssertion( "An EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor that interferes with the action of any glutamate synthase.") +AnnotationAssertion( "Wikipedia:Glutamate_synthase_(ferredoxin)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.7.1 inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.7.1 inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "L-glutamate:ferredoxin oxidoreductase (transaminating) inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "L-glutamate:ferredoxin oxidoreductase (transaminating) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "ferredoxin-dependent glutamate synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "ferredoxin-dependent glutamate synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "ferredoxin-glutamate synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "ferredoxin-glutamate synthase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase (ferredoxin) (EC 1.4.7.1) inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase (ferredoxin) (EC 1.4.7.1) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase (ferredoxin) inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase (ferredoxin) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase (ferredoxin-dependent) inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase (ferredoxin-dependent) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "glutamate synthase inhibitors") +AnnotationAssertion( "CHEBI:62089") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor") +SubClassOf( ) + # Class: (allelochemical) AnnotationAssertion( "A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory.") @@ -166173,6 +170463,35 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O(4)-phosphonato-L-tyrosine(2-)) + +AnnotationAssertion( "An optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C9H10NO6P") +AnnotationAssertion( "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1") +AnnotationAssertion( "DCWXELXMIBXGTH-QMMMGPOBSA-L") +AnnotationAssertion( "259.15260") +AnnotationAssertion( "259.02567") +AnnotationAssertion( "[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-3728") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10774475") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate") +AnnotationAssertion(Annotation( "UniProt") "4-O-phospho-L-tyrosine") +AnnotationAssertion(Annotation( "SUBMITTER") "O-phospho-L-tyrosine(2-)") +AnnotationAssertion(Annotation( "SUBMITTER") "O-phosphono-L-tyrosine(2-)") +AnnotationAssertion(Annotation( "SUBMITTER") "O-phosphotyrosine(2-)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphonotyrosine(2-)") +AnnotationAssertion(Annotation( "SUBMITTER") "phosphotyrosine(2-)") +AnnotationAssertion(Annotation( "SUBMITTER") "tyrosine phosphate(2-)") +AnnotationAssertion( "CHEBI:62338") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phosphonato-L-tyrosine(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (nikkomycin Z) AnnotationAssertion( "A uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase.") @@ -167903,6 +172222,21 @@ AnnotationAssertion(rdfs:label "iod SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc-yl group) + +AnnotationAssertion( "A branched heptasaccharide glycosyl group consisisting of three D-mannosyl residues and four N-acetylglucosamine residues, one of which is at the reducing end and commonly bonded to an amino acid residue.") +AnnotationAssertion( "0") +AnnotationAssertion( "C50H83N4O35") +AnnotationAssertion( "1300.19980") +AnnotationAssertion( "1299.48379") +AnnotationAssertion( "[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)*)NC(C)=O)O)NC(C)=O)O)O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:63488") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAcl-(1->4)-beta-D-GlcNAc-yl group") +SubClassOf( ) + # Class: (explosive) AnnotationAssertion( "A substance capable of undergoing rapid and highly exothermic decomposition.") @@ -172319,6 +176653,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic cationic group") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic anionic group) @@ -172329,6 +176664,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic anionic group") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (doxorubicin(1+)) @@ -172422,10 +176758,18 @@ SubClassOf( ObjectSomeValuesFrom( "An amino-acid residue carrying an overall negative charge.") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "amino acid anion residue") +AnnotationAssertion(Annotation( "ChEBI") "amino acid anion residues") +AnnotationAssertion(Annotation( "ChEBI") "amino-acid anion residue") +AnnotationAssertion(Annotation( "ChEBI") "amino-acid anion residues") +AnnotationAssertion(Annotation( "ChEBI") "anionic amino acid residue") +AnnotationAssertion(Annotation( "ChEBI") "anionic amino acid residues") +AnnotationAssertion(Annotation( "ChEBI") "anionic amino-acid residues") AnnotationAssertion( "CHEBI:64898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anionic amino-acid residue") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (poison) @@ -172692,6 +177036,19 @@ AnnotationAssertion(rdfs:label "EC SubClassOf( ) SubClassOf( ) +# Class: (bioconjugate) + +AnnotationAssertion( "A molecular entity consisting of at least 2 biological molecules covalently linked together.") +AnnotationAssertion( "Wikipedia:Bioconjugate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "bio-conjugate") +AnnotationAssertion(Annotation( "ChEBI") "bio-conjugates") +AnnotationAssertion(Annotation( "ChEBI") "bioconjugates") +AnnotationAssertion( "CHEBI:64985") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "bioconjugate") +SubClassOf( ) + # Class: (EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor) AnnotationAssertion( "A lipoxygenase inhibitor that interferes with the action of arachidonate 15-lipoxygenase (EC 1.13.11.33).") @@ -173058,6 +177415,47 @@ AnnotationAssertion(rdfs:label "3-h SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (3-substituted propionyl-CoA(4-)) + +AnnotationAssertion( "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any 3-substituted propionyl-CoA; major species at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C24H35N7O17P3SR") +AnnotationAssertion( "818.560") +AnnotationAssertion( "818.10230") +AnnotationAssertion( "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17719544") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2C longer acyl-CoA(4-)") +AnnotationAssertion(Annotation( "ChEBI") "3-substituted propanoyl-CoA(4-)") +AnnotationAssertion(Annotation( "ChEBI") "3-substituted propanoyl-coenzyme A(4-)") +AnnotationAssertion(Annotation( "ChEBI") "3-substituted propionyl-coenzyme A(4-)") +AnnotationAssertion(Annotation( "UniProt") "a 2,3-saturated acyl-CoA") +AnnotationAssertion( "CHEBI:65111") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-substituted propionyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (3-substituted propionyl-CoA) + +AnnotationAssertion( "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-substituted propionic acid (R =/= H).") +AnnotationAssertion( "0") +AnnotationAssertion( "C24H39N7O17P3SR") +AnnotationAssertion( "822.592") +AnnotationAssertion( "822.13360") +AnnotationAssertion( "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "3-substituted propanoyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "3-substituted propanoyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "3-substituted propionyl-coenzyme A") +AnnotationAssertion( "CHEBI:65122") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-substituted propionyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ximelagatran) AnnotationAssertion( "A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage.") @@ -178780,6 +183178,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylethanolamine 36:4 zwitterion") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylethanolamine 38:2 zwitterion) @@ -180226,6 +184625,33 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-palmitoylcarnitine) + +AnnotationAssertion( "An O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent.") +AnnotationAssertion( "0") +AnnotationAssertion( "C23H45NO4") +AnnotationAssertion( "InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3") +AnnotationAssertion( "XOMRRQXKHMYMOC-UHFFFAOYSA-N") +AnnotationAssertion( "399.60770") +AnnotationAssertion( "399.33486") +AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1935-18-8") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23315938") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4152032") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "3-(hexadecanoyloxy)-4-(trimethylammonio)butanoate") +AnnotationAssertion(Annotation( "ChEBI") "O-hexadecanoylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "hexadecanoylcarnitine") +AnnotationAssertion(Annotation( "ChEBI") "hexadecanoylcarnitines") +AnnotationAssertion(Annotation( "ChEBI") "palmitoylcarnitine") +AnnotationAssertion( "CHEBI:73067") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-palmitoylcarnitine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (hemiaminal) AnnotationAssertion( "Any organic amino compound that has an amino group and a hydroxy group attached to the same carbon atom. Hemiaminals are intermediates in the formation of imines by addition of an amine to an aldehyde or ketone; those derived from primary amines are particularly unstable.") @@ -180264,7 +184690,7 @@ AnnotationAssertion(Annotation( "CHEBI:73110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ganglioside GM1(1-)") -SubClassOf( ) +SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) @@ -180631,14 +185057,16 @@ SubClassOf( (sodium-glucose transport protein subtype 2 inhibitor) -AnnotationAssertion( "An inhibitor that interferes with the action of sodium-glucose transport protein subtype 2.") -AnnotationAssertion( "Wikipedia:SLC5A2") +AnnotationAssertion( "Any inhibitor that interferes with the action of sodium-glucose transport protein subtype 2.") +AnnotationAssertion( "Wikipedia:Sodium/glucose_cotransporter_2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SGLT2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SGLT2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium glucose co-transporter 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium glucose co-transporter 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium-glucose transport protein subtype 2 inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "sodium/glucose cotransporter 2 inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "sodium/glucose cotransporter 2 inhibitors") AnnotationAssertion( "CHEBI:73273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium-glucose transport protein subtype 2 inhibitor") @@ -181494,6 +185922,23 @@ AnnotationAssertion( "lachrymator") SubClassOf( ) +# Class: (S-palmitoyl-L-cysteine residue) + +AnnotationAssertion( "An alpha-amino-acid residue derived from S-palmitoyl-L-cysteine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C19H35NO2S") +AnnotationAssertion( "341.55200") +AnnotationAssertion( "341.23885") +AnnotationAssertion( "*C([C@@H](N*)CSC(=O)CCCCCCCCCCCCCCC)=O") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12681491") +AnnotationAssertion(Annotation( "UniProt") "S-palmitoyl-L-cysteine residue") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:74151") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "S-palmitoyl-L-cysteine residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ethylmalonic acid) AnnotationAssertion( "A dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group.") @@ -181698,6 +186143,29 @@ AnnotationAssertion( "N-acylurea") SubClassOf( ) +# Class: (L-glyceric acid) + +AnnotationAssertion( "An optically active form of glyceric acid having L-configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6O4") +AnnotationAssertion( "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1") +AnnotationAssertion( "RBNPOMFGQQGHHO-REOHCLBHSA-N") +AnnotationAssertion( "106.07730") +AnnotationAssertion( "106.02661") +AnnotationAssertion( "OC[C@H](O)C(O)=O") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28305-26-2") +AnnotationAssertion( "HMDB:HMDB0006372") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721419") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2,3-dihydroxypropanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "HMDB") "(S)-Glyceric acid") +AnnotationAssertion( "CHEBI:74324") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-glyceric acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Ile-Val) AnnotationAssertion( "A dipeptide formed from L-isoleucine and L-valine residues.") @@ -182201,6 +186669,28 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O(4)-phosphonato-D-tyrosine(2-)) + +AnnotationAssertion( "An optically active form of O(4)-phosphonatotyrosine(2-) having D-configuration.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C9H10NO6P") +AnnotationAssertion( "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m1/s1") +AnnotationAssertion( "DCWXELXMIBXGTH-MRVPVSSYSA-L") +AnnotationAssertion( "259.15260") +AnnotationAssertion( "259.02567") +AnnotationAssertion( "[NH3+][C@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-3729") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate") +AnnotationAssertion(Annotation( "ChEBI") "O(4)-phospho-D-tyrosine(2-)") +AnnotationAssertion(Annotation( "SUBMITTER") "O-phospho-D-tyrosine(2-)") +AnnotationAssertion( "CHEBI:74656") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phosphonato-D-tyrosine(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (naproxen) AnnotationAssertion( "A methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes.") @@ -182460,6 +186950,77 @@ AnnotationAssertion(rdfs:label "1-a SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O(4)-phosphonatotyrosine(2-)) + +AnnotationAssertion( "An organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine") +AnnotationAssertion( "-2") +AnnotationAssertion( "C9H10NO6P") +AnnotationAssertion( "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2") +AnnotationAssertion( "DCWXELXMIBXGTH-UHFFFAOYSA-L") +AnnotationAssertion( "259.15260") +AnnotationAssertion( "259.02567") +AnnotationAssertion( "[NH3+]C(Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate") +AnnotationAssertion(Annotation( "ChEBI") "O(4)-phosphotyrosine(2-)") +AnnotationAssertion(Annotation( "ChEBI") "O-phosphotyrosine(2-)") +AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine(2-)") +AnnotationAssertion( "CHEBI:74955") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phosphonatotyrosine(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (O(4)-phosphotyrosine) + +AnnotationAssertion( "A non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H12NO6P") +AnnotationAssertion( "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)") +AnnotationAssertion( "DCWXELXMIBXGTH-UHFFFAOYSA-N") +AnnotationAssertion( "261.16840") +AnnotationAssertion( "261.04022") +AnnotationAssertion( "NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O") +AnnotationAssertion(Annotation( "Reaxys") "CAS:41863-47-2") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4260804") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-phosphonotyrosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-phosphotyrosine") +AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine") +AnnotationAssertion( "CHEBI:74956") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phosphotyrosine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (O(4)-phospho-D-tyrosine) + +AnnotationAssertion( "A D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C9H12NO6P") +AnnotationAssertion( "InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m1/s1") +AnnotationAssertion( "DCWXELXMIBXGTH-MRVPVSSYSA-N") +AnnotationAssertion( "261.16840") +AnnotationAssertion( "261.04022") +AnnotationAssertion( "N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O") +AnnotationAssertion( "MetaCyc:CPD-3729") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13579292") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-phosphono-D-tyrosine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-phospho-D-tyrosine") +AnnotationAssertion( "CHEBI:74959") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O(4)-phospho-D-tyrosine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (raffinose family oligosaccharide) AnnotationAssertion( "Any oligosaccharide that has a biosynthetic pathway in common with that of raffinose.") @@ -185016,6 +189577,26 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (palmitoyl bioconjugate) + +AnnotationAssertion( "A bioconjugate obtained by coupling of palmitic acid to another biomolecule (e.g. coenzyme A, an acyl-carrier protein, a phospholipid, an oligosaccharide, a nucleic acid etc.), which for the sake of convenience, is represented by an R group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C16H31OR") +AnnotationAssertion( "239.417") +AnnotationAssertion( "239.23749") +AnnotationAssertion( "CCCCCCCCCCCCCCCC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "hexadecanoic acid bioconjugate") +AnnotationAssertion(Annotation( "ChEBI") "hexadecanoyl bioconjugate") +AnnotationAssertion(Annotation( "UniProt") "hexadecanoyl-R") +AnnotationAssertion(Annotation( "ChEBI") "palmitic acid bioconjugate") +AnnotationAssertion(Annotation( "ChEBI") "palmitoyl-R") +AnnotationAssertion( "CHEBI:76194") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoyl bioconjugate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (loxoprofen(1-)) AnnotationAssertion( "An oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group.") @@ -188390,6 +192971,35 @@ AnnotationAssertion(rdfs:label "sph SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor) + +AnnotationAssertion( "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of O-acetylhomoserine aminocarboxypropyltransferase (EC 2.5.1.49).") +AnnotationAssertion( "Wikipedia:O-acetylhomoserine_aminocarboxypropyltransferase") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.49 inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.49 inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "O-acetyl-L-homoserine acetate-lyase (adding methanethiol) inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "O-acetyl-L-homoserine acetate-lyase (adding methanethiol) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "O-acetyl-L-homoserine sulfhydrolase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "O-acetyl-L-homoserine sulfhydrolase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "O-acetyl-L-homoserine:methanethiol 3-amino-3-carboxypropyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "O-acetyl-L-homoserine:methanethiol 3-amino-3-carboxypropyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine (thiol)-lyase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine (thiol)-lyase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine aminocarboxypropyltransferase (EC 2.5.1.49) inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine aminocarboxypropyltransferase (EC 2.5.1.49) inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine aminocarboxypropyltransferase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine aminocarboxypropyltransferase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine sulfhydrolase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "O-acetylhomoserine sulfhydrolase inhibitors") +AnnotationAssertion(Annotation( "ChEBI") "methionine synthase inhibitor") +AnnotationAssertion(Annotation( "ChEBI") "methionine synthase inhibitors") +AnnotationAssertion( "CHEBI:77089") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor") +SubClassOf( ) + # Class: (EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor) AnnotationAssertion( "An EC 4.3.1.* (ammonia-lyase) inhibitor that interferes with the action of serine-sulfate ammonia-lyase (EC 4.3.1.10).") @@ -189034,6 +193644,35 @@ AnnotationAssertion( "androstane receptor agonist") SubClassOf( ) +# Class: (monounsaturated fatty acyl-CoA(4-)) + +AnnotationAssertion( "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of an acyl-CoA, where the fatty acyl chain contains one carbon to carbon double bond; major species at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C22H31N7O17P3SR") +AnnotationAssertion( "790.507") +AnnotationAssertion( "790.07100") +AnnotationAssertion( "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:77331") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "monounsaturated fatty acyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (saturated fatty acyl-CoA(4-)) + +AnnotationAssertion( "An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any saturated fatty acyl-CoA; major species at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C22H31N7O17P3SR") +AnnotationAssertion( "790.50700") +AnnotationAssertion( "790.07100") +AnnotationAssertion( "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:77332") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "saturated fatty acyl-CoA(4-)") +SubClassOf( ) + # Class: (olanzapine) AnnotationAssertion( "A benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4.") @@ -189638,6 +194277,7 @@ AnnotationAssertion( "nitromethane") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -190535,6 +195175,23 @@ AnnotationAssertion(rdfs:label "foo SubClassOf( ) SubClassOf( ) +# Class: (food colour retention agent) + +AnnotationAssertion( "A food additive that intensifies, retains or stabilises the colour of a food.") +AnnotationAssertion( "Wikipedia:Colour_retention_agent") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "color retention agent") +AnnotationAssertion(Annotation( "ChEBI") "color retention agents") +AnnotationAssertion(Annotation( "ChEBI") "colour retention agent") +AnnotationAssertion(Annotation( "ChEBI") "colour retention agents") +AnnotationAssertion(Annotation( "ChEBI") "food color retention agent") +AnnotationAssertion(Annotation( "ChEBI") "food color retention agents") +AnnotationAssertion(Annotation( "ChEBI") "food colour retention agents") +AnnotationAssertion( "CHEBI:78006") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "food colour retention agent") +SubClassOf( ) + # Class: (food gelling agent) AnnotationAssertion( "A food additive that enhances the texture of a foodstuff by gel formation.") @@ -191116,6 +195773,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-lysophosphatidylcholine") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-lysophosphatidylcholine) @@ -191131,6 +195789,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-lysophosphatidylcholine") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoalkylglycerophosphocholine) @@ -192033,6 +196692,18 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (D-fructose 6-phosphate) + +AnnotationAssertion( "A ketohexose monophosphate that is D-fructose having a phosphate substituent at position 6. It is an important intermediate in the carbohydrate metabolism.") +AnnotationAssertion( "Wikipedia:Fructose_6-phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78697") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "D-fructose 6-phosphate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (UDP-alpha-D-galactosamine(1-)) AnnotationAssertion( "A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group.") @@ -193420,6 +198091,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aliphatic nitrile") SubClassOf( ) +SubClassOf( ) # Class: (benzidine) @@ -198253,6 +202925,25 @@ AnnotationAssertion(rdfs:label "Vin SubClassOf( ) SubClassOf( ) +# Class: (L-tyrosine-O-phosphate(2-) residue) + +AnnotationAssertion( "An alpha-amino-acid residue anion obtained by deprotonation of the phosphate OH groups of L-tyrosine-O-phosphate residue; major speices aqt pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C9H8NO5P") +AnnotationAssertion( "241.13840") +AnnotationAssertion( "241.01401") +AnnotationAssertion( "[O-]P([O-])(=O)Oc1ccc(C[C@H](N-*)C(-*)=O)cc1") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "L-tyrosine-phosphate residue") +AnnotationAssertion(Annotation( "ChEBI") "O(4)-phosphonato-L-tyrosine(2-) residue") +AnnotationAssertion( "CHEBI:82620") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "L-tyrosine-O-phosphate(2-) residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (zinc-65 atom) AnnotationAssertion( "A zinc atom in which the nucleus contains 35 neutrons. It has a half-life of 244 days, decaying by emission of a positron (beta(+) decay), and is the most abundant and stable of the 25 known radioisotopes of zinc.") @@ -200317,6 +205008,23 @@ AnnotationAssertion(rdfs:label "alk SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-phospho-L-serine(2-) residue) + +AnnotationAssertion( "An alpha-amino-acid residue anion obtained by deprotonation of the phosphate OH groups of O-phospho-L-serine residue; major speices at pH 7.3.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C3H4NO5P") +AnnotationAssertion( "165.04240") +AnnotationAssertion( "164.98271") +AnnotationAssertion( "[O-]P([O-])(=O)OC[C@H](N-*)C(-*)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "O-phospho-L-serine residue") +AnnotationAssertion( "CHEBI:83421") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-phospho-L-serine(2-) residue") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((E)-dimethomorph) AnnotationAssertion( "An enamide resulting from the formal condensation of (2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity.") @@ -200710,7 +205418,11 @@ AnnotationAssertion( "COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142469-14-5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17311398") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30594116") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37076082") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37564191") AnnotationAssertion( "PPDB:674") +AnnotationAssertion( "Patent:DE10245222") AnnotationAssertion( "Patent:EA013226") AnnotationAssertion( "Patent:NZ541924") AnnotationAssertion( "Patent:NZ570537") @@ -200722,10 +205434,8 @@ AnnotationAssertion(Annotation( "CHEBI:83500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tritosulfuron") -SubClassOf( ) -SubClassOf( ) -SubClassOf( ) -SubClassOf( ) +SubClassOf( ) +SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -204031,6 +208741,7 @@ AnnotationAssertion( "120.21700") AnnotationAssertion( "119.99472") AnnotationAssertion( "CN(C)C([S-])=S") +AnnotationAssertion(Annotation( "UniProt") "dimethyldithiocarbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dimethyldithiocarbamic acid anion") AnnotationAssertion(Annotation( "ChEBI") "dimethyldithiocarbamic acid(1-)") @@ -208192,6 +212903,36 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (fructose 6-phosphate) + +AnnotationAssertion( "A ketohexose monophosphate consisting of fructose having a phosphate group located at the 6-position.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:88003") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fructose 6-phosphate") +SubClassOf( ) + +# Class: (3-phosphoglycerate(2-)) + +AnnotationAssertion( "A phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid.") +AnnotationAssertion( "-2") +AnnotationAssertion( "C3H5O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-2") +AnnotationAssertion( "OSJPPGNTCRNQQC-UHFFFAOYSA-L") +AnnotationAssertion( "184.042") +AnnotationAssertion( "183.97839") +AnnotationAssertion( "P(OCC(O)C([O-])=O)([O-])(=O)O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-[(hydroxyphosphinato)oxy]propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "glycerate 3-phosphate") +AnnotationAssertion( "CHEBI:88005") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "3-phosphoglycerate(2-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cyanotoxin) AnnotationAssertion( "Any toxin produced by cyanobacteria (blue-green algae).") @@ -208556,6 +213297,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "osmium tetroxide") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -208613,6 +213355,44 @@ AnnotationAssertion( "4-nitrophenols") SubClassOf( ) +# Class: (aralkylammonium) + +AnnotationAssertion( "A primary ammonium ion obtained by protonation of the amino group of an aralkylamine; major species at pH 7.3.") +AnnotationAssertion( "+1") +AnnotationAssertion( "CH5NR") +AnnotationAssertion( "31.057") +AnnotationAssertion( "31.04220") +AnnotationAssertion( "[NH3+]C[*]") +AnnotationAssertion( "CHEBI:142408") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Aralkylamines") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "an aralkylamine") +AnnotationAssertion( "CHEBI:88332") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "aralkylammonium") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (2-phosphoglycerate(3-)) + +AnnotationAssertion( "A phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid.") +AnnotationAssertion( "-3") +AnnotationAssertion( "C3H4O7P") +AnnotationAssertion( "InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3") +AnnotationAssertion( "GXIURPTVHJPJLF-UHFFFAOYSA-K") +AnnotationAssertion( "183.034") +AnnotationAssertion( "182.97111") +AnnotationAssertion( "C(C(CO)OP(=O)([O-])[O-])([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-2-(phosphonatooxy)propanoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2-phosphonatoglycerate(3-)") +AnnotationAssertion( "CHEBI:88350") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-phosphoglycerate(3-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (5-methyl-2-hexanone) AnnotationAssertion( "0") @@ -210649,12 +215429,23 @@ AnnotationAssertion( "Beilstein") "Beilstein:4192832") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68373-14-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68373-14-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69388-84-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2492") +AnnotationAssertion( "HMDB:HMDB0258566") AnnotationAssertion( "KEGG:C07770") -AnnotationAssertion( "KEGG:C14001") -AnnotationAssertion( "KEGG:D02223") AnnotationAssertion( "KEGG:D08533") AnnotationAssertion( "LINCS:LSM-5553") +AnnotationAssertion( "PDBeChem:0RN") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11220688") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422866") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422867") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17630699") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611714") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22974281") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37603677") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37679343") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8557585") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8935129") AnnotationAssertion( "Patent:BE867859") AnnotationAssertion( "Patent:US4234579") AnnotationAssertion( "Wikipedia:Sulbactam") @@ -210662,14 +215453,18 @@ AnnotationAssertion(Annotation( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide") +AnnotationAssertion(Annotation( "DrugBank") "CP 45899") +AnnotationAssertion(Annotation( "DrugBank") "CP-45899") +AnnotationAssertion(Annotation( "DrugBank") "CP45899") AnnotationAssertion(Annotation( "ChEBI") "penicillanic acid 1,1-dioxide") AnnotationAssertion(Annotation( "ChEBI") "penicillanic acid sulfone") -AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulbactam") -AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulbactamum") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulbactam") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulbactamum") AnnotationAssertion( "CHEBI:9321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulbactam") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfadiazine) @@ -211406,6 +216201,7 @@ AnnotationAssertion(Annotation( "ChemIDplus") "disulfure de tetramethylthiourame") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylenethiuram disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylthiuram disulfide") +AnnotationAssertion(Annotation( "UniProt") "tetramethylthiuram disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylthiurane disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "tetrathiuram disulfide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thiram") @@ -211901,6 +216697,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tribenuron methyl") SubClassOf( ) +SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) diff --git a/seed.txt b/seed.txt index 7d443d9..b580fd0 100644 --- a/seed.txt +++ b/seed.txt @@ -19,6 +19,7 @@ CHEBI:10642 CHEBI:107736 CHEBI:10986 CHEBI:11230 +CHEBI:11424 CHEBI:114785 CHEBI:11502 CHEBI:115196 @@ -233,6 +234,7 @@ CHEBI:138152 CHEBI:138208 CHEBI:138238 CHEBI:138366 +CHEBI:138370 CHEBI:13850 CHEBI:138566 CHEBI:138567 @@ -415,6 +417,7 @@ CHEBI:156132 CHEBI:156255 CHEBI:15637 CHEBI:15641 +CHEBI:15642 CHEBI:15676 CHEBI:15681 CHEBI:15693 @@ -570,6 +573,7 @@ CHEBI:164200 CHEBI:16422 CHEBI:16436 CHEBI:16449 +CHEBI:16452 CHEBI:16454 CHEBI:16460 CHEBI:16467 @@ -680,6 +684,7 @@ CHEBI:16761 CHEBI:16765 CHEBI:16782 CHEBI:16796 +CHEBI:16797 CHEBI:16802 CHEBI:16810 CHEBI:16811 @@ -818,6 +823,7 @@ CHEBI:17376 CHEBI:17381 CHEBI:17385 CHEBI:17387 +CHEBI:17388 CHEBI:17405 CHEBI:17407 CHEBI:17408 @@ -829,6 +835,7 @@ CHEBI:174623 CHEBI:17478 CHEBI:17485 CHEBI:17489 +CHEBI:17490 CHEBI:17495 CHEBI:17499 CHEBI:17504 @@ -882,6 +889,7 @@ CHEBI:176911 CHEBI:17698 CHEBI:177023 CHEBI:177104 +CHEBI:17712 CHEBI:17716 CHEBI:17724 CHEBI:177257 @@ -894,6 +902,7 @@ CHEBI:17754 CHEBI:17755 CHEBI:17759 CHEBI:17761 +CHEBI:17775 CHEBI:17781 CHEBI:177898 CHEBI:17790 @@ -1171,6 +1180,7 @@ CHEBI:22501 CHEBI:22506 CHEBI:22507 CHEBI:22512 +CHEBI:225237 CHEBI:22526 CHEBI:22527 CHEBI:22558 @@ -2245,6 +2255,8 @@ CHEBI:29917 CHEBI:29919 CHEBI:29922 CHEBI:29924 +CHEBI:29950 +CHEBI:29969 CHEBI:29985 CHEBI:29986 CHEBI:29987 @@ -2255,6 +2267,8 @@ CHEBI:29991 CHEBI:29993 CHEBI:29994 CHEBI:29995 +CHEBI:29999 +CHEBI:30011 CHEBI:30031 CHEBI:30045 CHEBI:30052 @@ -4154,6 +4168,7 @@ CHEBI:46847 CHEBI:46848 CHEBI:46849 CHEBI:46850 +CHEBI:46858 CHEBI:46867 CHEBI:46874 CHEBI:46883 @@ -4365,6 +4380,7 @@ CHEBI:49032 CHEBI:49033 CHEBI:49034 CHEBI:49036 +CHEBI:49072 CHEBI:49073 CHEBI:49086 CHEBI:49095 @@ -4478,6 +4494,7 @@ CHEBI:50338 CHEBI:50339 CHEBI:50340 CHEBI:50341 +CHEBI:50342 CHEBI:50344 CHEBI:50346 CHEBI:50356 @@ -4835,11 +4852,15 @@ CHEBI:57248 CHEBI:57287 CHEBI:57288 CHEBI:5729 +CHEBI:57292 CHEBI:57299 CHEBI:57305 CHEBI:57306 +CHEBI:57327 CHEBI:57378 +CHEBI:57379 CHEBI:57384 +CHEBI:57392 CHEBI:57404 CHEBI:57416 CHEBI:57427 @@ -4858,10 +4879,12 @@ CHEBI:57570 CHEBI:57586 CHEBI:57595 CHEBI:57603 +CHEBI:57604 CHEBI:57606 CHEBI:57610 CHEBI:57613 CHEBI:57630 +CHEBI:57634 CHEBI:57652 CHEBI:57658 CHEBI:57668 @@ -4870,6 +4893,7 @@ CHEBI:57699 CHEBI:57705 CHEBI:57718 CHEBI:57719 +CHEBI:57720 CHEBI:57724 CHEBI:57726 CHEBI:57734 @@ -4886,6 +4910,7 @@ CHEBI:57817 CHEBI:57834 CHEBI:57836 CHEBI:57844 +CHEBI:57845 CHEBI:57852 CHEBI:57856 CHEBI:57865 @@ -4938,7 +4963,11 @@ CHEBI:58190 CHEBI:582124 CHEBI:58214 CHEBI:58223 +CHEBI:58225 +CHEBI:58228 CHEBI:5827 +CHEBI:58272 +CHEBI:58289 CHEBI:58297 CHEBI:58299 CHEBI:58314 @@ -4965,6 +4994,7 @@ CHEBI:58456 CHEBI:58464 CHEBI:58465 CHEBI:58475 +CHEBI:58476 CHEBI:58496 CHEBI:58497 CHEBI:58549 @@ -5060,6 +5090,7 @@ CHEBI:59755 CHEBI:59769 CHEBI:59770 CHEBI:59772 +CHEBI:59776 CHEBI:59777 CHEBI:59779 CHEBI:59780 @@ -5138,7 +5169,9 @@ CHEBI:60598 CHEBI:60599 CHEBI:60600 CHEBI:60606 +CHEBI:60615 CHEBI:60643 +CHEBI:60651 CHEBI:60654 CHEBI:606564 CHEBI:606565 @@ -5208,9 +5241,11 @@ CHEBI:61469 CHEBI:61481 CHEBI:61484 CHEBI:61512 +CHEBI:61548 CHEBI:61557 CHEBI:615597 CHEBI:61560 +CHEBI:61567 CHEBI:61595 CHEBI:616459 CHEBI:61655 @@ -5232,6 +5267,7 @@ CHEBI:61793 CHEBI:61902 CHEBI:61908 CHEBI:61951 +CHEBI:61965 CHEBI:61966 CHEBI:6198 CHEBI:61995 @@ -5752,6 +5788,7 @@ CHEBI:73858 CHEBI:73913 CHEBI:73921 CHEBI:74060 +CHEBI:74151 CHEBI:741548 CHEBI:74159 CHEBI:74213 @@ -6313,6 +6350,7 @@ CHEBI:82504 CHEBI:82534 CHEBI:82548 CHEBI:82550 +CHEBI:82620 CHEBI:82623 CHEBI:82632 CHEBI:82663 @@ -6382,6 +6420,7 @@ CHEBI:83399 CHEBI:83403 CHEBI:83410 CHEBI:83414 +CHEBI:83421 CHEBI:83453 CHEBI:83455 CHEBI:83465