diff --git a/chebi_slim.obo b/chebi_slim.obo index ed82750..ba51bad 100644 --- a/chebi_slim.obo +++ b/chebi_slim.obo @@ -1,5 +1,5 @@ format-version: 1.2 -data-version: chebi/obophenotype/releases/2023-05-10/chebi_slim.owl +data-version: chebi/obophenotype/releases/2023-06-16/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 "2023-05-10" xsd:string +property_value: owl:versionInfo "2023-06-16" xsd:string [Term] id: CHEBI:100147 @@ -2210,6 +2210,46 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "549.722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "549.37944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O" xsd:string +[Term] +id: CHEBI:132040 +name: fatty acid-taurine conjugate(1-) +namespace: chebi_ontology +def: "An organosulfonate oxoanion obtained by deprotonation of the sulfonate group of any fatty acid-taurine conjugate; major species at pH 7.3." [] +subset: 3_STAR +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: 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 +property_value: http://purl.obolibrary.org/obo/chebi/mass "151.142" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.99393" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(NCCS([O-])(=O)=O)=O" xsd:string + +[Term] +id: CHEBI:132047 +name: N-stearoyltaurine(1-) +namespace: chebi_ontology +def: "A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2-(octadecanoylamino)ethane-1-sulfonate" EXACT IUPAC_NAME [IUPAC] +synonym: "N-octadecanoyl-taurine" RELATED [UniProt] +synonym: "N-octadecanoyl-taurine(1-)" RELATED [SUBMITTER] +synonym: "N-octadecanoyltaurine(1-)" RELATED [ChEBI] +synonym: "N-stearoyltaurine(1-)" EXACT [ChEBI] +xref: PMID:17116739 {source="SUBMITTER"} +is_a: CHEBI:132040 ! fatty acid-taurine conjugate(1-) +relationship: is_conjugate_base_of CHEBI:132479 ! N-stearoyltaurine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H40NO4S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LMIJIHJZVURGQK-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "390.603" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "390.26835" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC" xsd:string + [Term] id: CHEBI:132053 name: thifensulfuron @@ -2538,6 +2578,50 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "400.116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "399.94388" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F" xsd:string +[Term] +id: CHEBI:132474 +name: fatty acid-taurine conjugate +namespace: chebi_ontology +def: "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of any fatty acid with the amino group of taurine." [] +subset: 3_STAR +synonym: "N-fatty acyl-taurine" RELATED [ChEBI] +xref: PMID:17116739 {source="Europe PMC"} +is_a: CHEBI:29347 ! monocarboxylic acid amide +is_a: CHEBI:33551 ! organosulfonic acid +relationship: has_functional_parent CHEBI:15891 ! taurine +relationship: has_functional_parent CHEBI:35366 ! fatty acid +relationship: is_conjugate_acid_of CHEBI:132040 ! fatty acid-taurine conjugate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO4SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "152.150" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.00175" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(NCCS(O)(=O)=O)=O" xsd:string + +[Term] +id: CHEBI:132479 +name: N-stearoyltaurine +namespace: chebi_ontology +def: "A fatty acid-taurine conjugate derived from stearic acid." [] +subset: 3_STAR +synonym: "2-(octadecanoylamino)ethane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "N-octadecanoyl-taurine" RELATED [ChEBI] +synonym: "N-octadecanoyltaurine" RELATED [ChEBI] +synonym: "N-stearoyl taurine" RELATED [LIPID_MAPS] +synonym: "N-stearoyl-taurine" RELATED [ChEBI] +xref: LIPID_MAPS_instance:LMFA08020078 {source="LIPID MAPS"} +xref: Reaxys:17116739 {source="Reaxys"} +is_a: CHEBI:132474 ! fatty acid-taurine conjugate +relationship: has_functional_parent CHEBI:28842 ! octadecanoic acid +relationship: has_role CHEBI:75771 ! mouse metabolite +relationship: is_conjugate_acid_of CHEBI:132047 ! N-stearoyltaurine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H41NO4S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LMIJIHJZVURGQK-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "391.611" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "391.27563" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC" xsd:string + [Term] id: CHEBI:13248 name: anilide @@ -2591,6 +2675,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "519.481" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "519.19385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)O*)CO)CO)C(C[C@@H](C(*)=O)N*)=O" xsd:string +[Term] +id: CHEBI:132538 +name: fatty acid 20:1 +namespace: chebi_ontology +def: "Any monounsaturated fatty acid containing 20 carbons and 1 double bond." [] +subset: 3_STAR +synonym: "FA 20:1" RELATED [ChEBI] +synonym: "FA(20:1)" RELATED [ChEBI] +synonym: "free fatty acid 20:1" RELATED [ChEBI] +is_a: CHEBI:25413 ! monounsaturated fatty acid +is_a: CHEBI:35366 ! fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H38O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "310.51450" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "310.28718" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(O)*" xsd:string + [Term] id: CHEBI:132539 name: fatty acid 20:4 @@ -4725,6 +4826,38 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "325.42470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "325.19105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12" xsd:string +[Term] +id: CHEBI:137137 +name: (5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol +namespace: chebi_ontology +subset: 2_STAR +synonym: "26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol" RELATED [LIPID_MAPS] +synonym: "26,26,26-trifluoro-25-hydroxy-27-norvitamin D3" RELATED [LIPID_MAPS] +xref: LIPID_MAPS_instance:LMST03020024 {source="LIPID MAPS"} +is_a: CHEBI:27300 ! vitamin D +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H39F3O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H39F3O2/c1-17-9-12-21(30)16-20(17)11-10-19-7-5-15-25(3)22(13-14-23(19)25)18(2)6-4-8-24(31)26(27,28)29/h10-11,18,21-24,30-31H,1,4-9,12-16H2,2-3H3/b19-10+,20-11-/t18-,21+,22-,23+,24?,25-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZGLVEKNRHZOIB-PXKDVQFDSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "440.583" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "440.29021" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C[C@@H](C/C(=C/C=C/2\\CCC[C@]3([C@]2(CC[C@]3([H])[C@](CCCC(C(F)(F)F)O)([H])C)[H])C)/C1=C)O" xsd:string + +[Term] +id: CHEBI:137149 +name: 1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol +namespace: chebi_ontology +subset: 2_STAR +xref: LIPID_MAPS_instance:LMGL02070009 {source="LIPID MAPS"} +is_a: CHEBI:76578 ! diradylglycerol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H70O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C43H70O4/c44-26-30(46-23-11-7-2-1-4-8-12-28-15-17-35-37(24-28)42-33-21-19-31(33)40(35)42)27-47-39(45)14-10-6-3-5-9-13-29-16-18-36-38(25-29)43-34-22-20-32(34)41(36)43/h28-38,40-44H,1-27H2/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VTPPEKJIOCUENB-MXXMPYRZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "651.015" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "650.52741" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@](COC(CCCCCCCC1CCC2C(C1)C3C2C4C3CC4)=O)([H])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8" xsd:string + [Term] id: CHEBI:13719 name: acetylsalicylate @@ -5862,6 +5995,18 @@ synonym: "NADH-specific enoyl-ACP reductase inhibitors" RELATED [ChEBI] xref: Wikipedia:Enoyl-acyl_carrier_protein_reductase is_a: CHEBI:76857 ! EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitor +[Term] +id: CHEBI:139575 +name: monounsaturated fatty acyl-CoA +namespace: chebi_ontology +def: "Any unsaturated fatty acyl-CoA in which the fatty acyl chain contains one carbon-carbon double bond." [] +subset: 3_STAR +synonym: "monounsaturated fatty acyl-CoAs" RELATED [ChEBI] +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 + [Term] id: CHEBI:139588 name: alpha-hydroxy ketone @@ -6394,6 +6539,7 @@ xref: Reaxys:5381514 {source="Reaxys"} is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:51307 ! diester +relationship: has_functional_parent CHEBI:195233 ! diethyl 2-sulfanylbutanedioate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H19O6PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" xsd:string @@ -7107,6 +7253,24 @@ xref: PMID:8403081 {source="Europe PMC"} xref: PMID:908316 {source="Europe PMC"} is_a: CHEBI:50860 ! organic molecular entity +[Term] +id: CHEBI:143129 +name: primary fatty amide +namespace: chebi_ontology +def: "A primary carboxamide RC(=O)NH2 resultng from the formal condensation of the carboxy group of a fatty acid with ammonia." [] +subset: 3_STAR +synonym: "a fatty acylamide" RELATED [UniProt] +synonym: "primary fatty amides" RELATED [ChEBI] +synonym: "primary fatty carboxamide" RELATED [ChEBI] +synonym: "primary fatty carboxamides" RELATED [ChEBI] +is_a: CHEBI:140324 ! primary carboxamide +is_a: CHEBI:29348 ! fatty amide +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NOR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "44.033" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.01364" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N(C(*)=O)([H])[H]" xsd:string + [Term] id: CHEBI:14314 name: D-glucose 6-phosphate @@ -7498,6 +7662,38 @@ synonym: "antispermatogenics" RELATED [ChEBI] xref: PMID:16371305 {source="Europe PMC"} is_a: CHEBI:33232 ! application +[Term] +id: CHEBI:145072 +name: campesterol 3-beta-D-glucoside +namespace: chebi_ontology +def: "A sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches." [] +subset: 3_STAR +synonym: "(24R)-ergost-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] +synonym: "(3beta)-campest-5-en-3-yl D-glucopyranoside" RELATED [LIPID_MAPS] +synonym: "3-O-(beta-D-glucopyranosyl)-campest-5-en-3beta-ol" RELATED [ChEBI] +synonym: "campest-5-en-3beta-yl D-glucopyranoside" RELATED [LIPID_MAPS] +synonym: "campesterol beta-D-glucoside" RELATED [ChEBI] +synonym: "campesteryl 3-beta-D-glucoside" RELATED [UniProt] +synonym: "campesteryl beta-D-glucoside" RELATED [ChEBI] +synonym: "campesteryl glucoside" RELATED [ChEBI] +xref: CAS:32214-82-7 {source="FooDB"} +xref: FooDB:FDB021715 +xref: LIPID_MAPS_instance:LMST01031126 {source="LIPID MAPS"} +xref: PMID:23463370 {source="Europe PMC"} +xref: PMID:25575593 {source="Europe PMC"} +xref: PMID:26643965 {source="Europe PMC"} +xref: PMID:28649260 {source="SUBMITTER"} +is_a: CHEBI:37424 ! sterol 3-beta-D-glucoside +is_a: CHEBI:63367 ! monosaccharide derivative +relationship: has_functional_parent CHEBI:28623 ! campesterol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C34H58O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FWNZEKQVBDXWKA-NYENXMMQSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "562.832" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "562.42334" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12([C@@]([C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)CC3)=CC1)C)(CC[C@@]5(C)[C@@]2([H])CC[C@@]5([C@@H](CC[C@H](C(C)C)C)C)[H])[H])[H]" xsd:string + [Term] id: CHEBI:145403 name: (R)-diclofop @@ -7827,6 +8023,37 @@ synonym: "antiatherosclerotic drug" RELATED [ChEBI] synonym: "antiatherosclerotic drugs" RELATED [ChEBI] is_a: CHEBI:35554 ! cardiovascular drug +[Term] +id: CHEBI:146162 +name: palmitoleamide +namespace: chebi_ontology +def: "A primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia." [] +subset: 3_STAR +synonym: "(9Z)-9-hexadecenamide" RELATED [ChEBI] +synonym: "(9Z)-hexadec-9-enamide" EXACT IUPAC_NAME [IUPAC] +synonym: "(9Z)-hexadecenamide" RELATED [UniProt] +synonym: "(Z)-9-hexadecenamide" RELATED [ChEBI] +synonym: "(Z)-hexadec-9-enamide" RELATED [ChEBI] +xref: CAS:106010-22-4 {source="ChEBI"} +xref: LIPID_MAPS_instance:LMFA08010010 {source="LIPID MAPS"} +xref: PMID:11128635 {source="SUBMITTER"} +xref: PMID:22095832 {source="Europe PMC"} +xref: PMID:25693860 {source="Europe PMC"} +xref: PMID:25856314 {source="Europe PMC"} +xref: PMID:26044516 {source="Europe PMC"} +xref: PMID:29627605 {source="Europe PMC"} +is_a: CHEBI:143129 ! primary fatty amide +relationship: has_functional_parent CHEBI:28716 ! palmitoleic acid +relationship: has_role CHEBI:76946 ! fungal 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 "C16H31NO" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H2,17,18)/b8-7-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YRPQTVNCCVPGFA-FPLPWBNLSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "253.430" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "253.24056" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCC/C=C\\CCCCCC)(=O)N" xsd:string + [Term] id: CHEBI:146176 name: levomethorphan @@ -18490,6 +18717,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "490.63340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "485.68344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" xsd:string +[Term] +id: CHEBI:165498 +name: 1-O-alpha-D-Glucopyranosyl-1,2-nonadecandiol +namespace: chebi_ontology +subset: 2_STAR +synonym: "(3S,5S,6S)-2-(hydroxymethyl)-6-(2-hydroxynonadecoxy)oxane-3,4,5-triol" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:24822115 +xref: LIPID_MAPS_instance:LMFA13010006 {source="LIPID MAPS"} +is_a: CHEBI:52782 ! O-acyl carbohydrate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H50O7" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H50O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)19-31-25-24(30)23(29)22(28)21(18-26)32-25/h20-30H,2-19H2,1H3/t20?,21?,22-,23?,24+,25+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JTORERGMBRHZTA-XRZJDDJOSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "462.668" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "462.35565" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C([C@@H](O)C(O)[C@H](O)[C@H]1OCC(O)CCCCCCCCCCCCCCCCC)CO" xsd:string + [Term] id: CHEBI:16551 name: alpha,alpha-trehalose @@ -18577,6 +18821,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "76.11856" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.99829" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(S)=O" xsd:string +[Term] +id: CHEBI:165587 +name: Margaroyl-EA +namespace: chebi_ontology +subset: 2_STAR +synonym: "N-(2-hydroxyethyl)heptadecanamide" EXACT IUPAC_NAME [SUBMITTER] +xref: CAS:53832-59-0 {source="ChemIDplus"} +xref: Chemspider:21467441 +xref: LIPID_MAPS_instance:LMFA08040049 {source="LIPID MAPS"} +is_a: CHEBI:85283 ! N-(saturated fatty acyl)ethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H39NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GCCFMSAXQJECNH-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "313.526" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.29808" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(NCCO)CCCCCCCCCCCCCCCC" xsd:string + [Term] id: CHEBI:16566 name: sphinganine @@ -22324,6 +22586,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "173.124" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.03352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N(C(=O)C)[C@@H](CC([O-])=O)C(=O)[O-]" xsd:string +[Term] +id: CHEBI:169570 +name: N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate +namespace: chebi_ontology +subset: 2_STAR +synonym: "(E,2R,3R)-2-[[(E)-hexadec-3-enoyl]amino]-3-hydroxyoctadec-4-ene-1-sulonic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:24823203 +xref: LIPID_MAPS_instance:LMSP00000003 {source="LIPID MAPS"} +is_a: CHEBI:29348 ! fatty amide +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C34H65NO5S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C34H65NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26-29,32-33,36H,3-25,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b28-26+,29-27+/t32-,33+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPTGOQRFJXQGQS-SAWZVONUSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "599.960" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "599.45835" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "S(O)(=O)(=O)C[C@H](NC(=O)C\\C=C\\CCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC" xsd:string + [Term] id: CHEBI:16958 name: beta-alanine @@ -29595,6 +29874,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "148.15710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@](O)(CCO)CC(O)=O" xsd:string +[Term] +id: CHEBI:177104 +name: (4E,8E,10E-d18:3)sphingosine +namespace: chebi_ontology +subset: 2_STAR +synonym: "(2S,3R,4E,8E,10E)-2-aminooctadeca-4,8,10-triene-1,3-diol" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:24823212 +xref: LIPID_MAPS_instance:LMSP01080013 {source="LIPID MAPS"} +is_a: CHEBI:22478 ! amino alcohol +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H33NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h8-11,14-15,17-18,20-21H,2-7,12-13,16,19H2,1H3/b9-8+,11-10+,15-14+/t17-,18+/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PZVYDNWEQXJZPQ-IYAOGOEGSA-N" xsd:string +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:17716 name: lactose @@ -32198,6 +32494,23 @@ synonym: "lipids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01356 is_a: CHEBI:50860 ! organic molecular entity +[Term] +id: CHEBI:180636 +name: PS(O-20:0/22:4(7Z,10Z,13Z,16Z)) +namespace: chebi_ontology +subset: 2_STAR +synonym: "(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: LIPID_MAPS_instance:LMGP03020068 {source="LIPID MAPS"} +is_a: CHEBI:35766 ! glycerophosphoserine +is_a: CHEBI:64611 ! ether lipid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H88NO9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C48H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,24-23-,30-28-/t45-,46+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QDCLIEMDHNMIGJ-NUZBEXIASA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "854.204" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "853.61967" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(OC[C@H](OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O" xsd:string + [Term] id: CHEBI:18075 name: dTDP @@ -34221,6 +34534,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "154.25100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.01222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CS)C(O)CS" xsd:string +[Term] +id: CHEBI:183255 +name: lysophosphatidylserine 18:1 +namespace: chebi_ontology +def: "A lysophosphatidylserine in which the remaining acyl group (position not specified) contains 18 carbons and 1 double bond." [] +subset: 2_STAR +synonym: "LPS 18:1" RELATED [SUBMITTER] +synonym: "LPS(18:1)" RELATED [SUBMITTER] +synonym: "Lyso-PS(18:1)" RELATED [SUBMITTER] +synonym: "lysophosphatidylserine(18:1)" RELATED [SUBMITTER] +is_a: CHEBI:68510 ! lysophosphatidylserine +relationship: is_conjugate_acid_of CHEBI:72409 ! lysophosphatidylserine 18:1(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H46NO9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "523.598" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "523.29102" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(P(OC[C@@H](C(=O)O)N)(=O)O)C[C@@H](CO*)O*" xsd:string + [Term] id: CHEBI:18332 name: L-thyroxine @@ -34370,6 +34701,36 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "548.17840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "547.97334" 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](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" xsd:string +[Term] +id: CHEBI:183508 +name: methyl-branched fatty acyl-CoA(4-) +namespace: chebi_ontology +def: "A branched-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any methyl-branched-chain fatty acyl-CoA; major species at pH 7.3." [] +subset: 3_STAR +synonym: "methyl-branched fatty acyl-coenzyme A(4-)" RELATED [ChEBI] +synonym: "methyl-FA-CoA(4-)" RELATED [ChEBI] +synonym: "methyl-FA-coenzyme A(4-)" RELATED [ChEBI] +synonym: "methyl-fatty acyl-CoA(4-)" RELATED [ChEBI] +synonym: "methyl-substituted fatty acyl-CoA(4-)" RELATED [ChEBI] +synonym: "methyl-substituted fatty acyl-coenzyme A(4-)" RELATED [ChEBI] +synonym: "methylacyl-CoAs(4-)" RELATED [ChEBI] +is_a: CHEBI:183509 ! branched-chain fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:25271 ! methyl-branched fatty acyl-CoA + +[Term] +id: CHEBI:183509 +name: branched-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 branched-chain fatty acyl-CoA; major species at pH 7.3." [] +subset: 3_STAR +synonym: "branched-chain FA-CoA(4-)" RELATED [ChEBI] +synonym: "branched-chain FA-coenzyme A(4-)" RELATED [ChEBI] +synonym: "branched-chain fatty acyl-CoAs(4-)" RELATED [ChEBI] +synonym: "branched-chain fatty acyl-coenzyme A(4-)" RELATED [ChEBI] +synonym: "branched-chain fatty acyl-coenzyme As(4-)" RELATED [ChEBI] +is_a: CHEBI:77636 ! fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:61912 ! branched-chain fatty acyl-CoA + [Term] id: CHEBI:18357 name: (R)-noradrenaline @@ -35164,6 +35525,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "31.999" 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:184217 +name: PC(19:3(10Z,13Z,16Z)/0:0) +namespace: chebi_ontology +subset: 2_STAR +synonym: "[(2R)-2-hydroxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:24823001 +xref: LIPID_MAPS_instance:LMGP01050003 {source="LIPID MAPS"} +is_a: CHEBI:58168 ! 1-O-acyl-sn-glycero-3-phosphocholine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H50NO7P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h6-7,9-10,12-13,26,29H,5,8,11,14-25H2,1-4H3/b7-6-,10-9-,13-12-/t26-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YWILQZMMAROEQS-MQIAJVHNSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "531.671" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "531.33249" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CC)([O-])=O" xsd:string + [Term] id: CHEBI:184376 name: streptidine(2+) @@ -35201,6 +35579,59 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "1422.710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1421.74894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(C(N[C@H](CC=2C=CC=CC2)C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(NCCCC[C@@H](C(N[C@@H](C(N1)=O)CCC[NH3+])=O)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H]3N=C(SC3)[C@H]([C@H](CC)C)[NH3+])=O)CC(C)C)=O)CCC([O-])=O)=O)[C@@H](C)CC)=O)=O)CC(N)=O)=O)CC(=O)[O-])=O)CC4=CNC=N4)=O)[C@@H](C)CC" xsd:string +[Term] +id: CHEBI:185095 +name: PS(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +namespace: chebi_ontology +subset: 2_STAR +synonym: "(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:113376658 +xref: LIPID_MAPS_instance:LMGP03020093 {source="LIPID MAPS"} +is_a: CHEBI:35766 ! glycerophosphoserine +is_a: CHEBI:64611 ! ether lipid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H84NO9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t45-,46+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IMPNVTNIOWYGKT-GJYKSQESSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "850.172" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "849.58837" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "P(OC[C@H](OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O" xsd:string + +[Term] +id: CHEBI:185277 +name: 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid +namespace: chebi_ontology +subset: 2_STAR +synonym: "(6Z)-5-hydroperoxy-6-[6-[(E)-oct-2-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-ylidene]hexanoic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:4445995 +xref: LIPID_MAPS_instance:LMFA01040028 {source="LIPID MAPS"} +is_a: CHEBI:189832 ! hydroperoxy polyunsaturated fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H30O6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H30O6/c1-2-3-4-5-6-7-10-15-16(18-13-17(15)24-25-18)12-14(23-22)9-8-11-19(20)21/h6-7,12,14-15,17-18,22H,2-5,8-11,13H2,1H3,(H,20,21)/b7-6+,16-12-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RMDWPORTSLRMPB-SDHWVOLWSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "354.443" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "354.20424" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1OC\\2CC1C(/C2=C/C(OO)CCCC(O)=O)C/C=C/CCCCC" xsd:string + +[Term] +id: CHEBI:185613 +name: Sphingofungin B +namespace: chebi_ontology +subset: 2_STAR +synonym: "(E,2S,3R,4R,5S,14R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: CAS:121025-45-4 {source="ChemIDplus"} +xref: Chemspider:4943512 +xref: LIPID_MAPS_instance:LMSP01080062 {source="LIPID MAPS"} +is_a: CHEBI:15904 ! long-chain fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H39NO6" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15-,16+,17+,18-,19-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UAPFYKYEEDCCTL-MXSQXUFFSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "389.533" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "389.27774" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H](CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](N)C(O)=O)CCCCCC" xsd:string + [Term] id: CHEBI:18624 name: (E)-1,3-dichloropropene @@ -35242,6 +35673,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "110.97000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.96901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC\\C=C\\Cl" xsd:string +[Term] +id: CHEBI:186604 +name: N-linolenoyl glutamine +namespace: chebi_ontology +subset: 2_STAR +synonym: "(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:20128289 +xref: LIPID_MAPS_instance:LMFA08020213 {source="LIPID MAPS"} +is_a: CHEBI:70813 ! glutamine derivative +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H38N2O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FEFAAEYMDHYUFL-IWFQAGGASA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "406.567" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "406.28316" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC" xsd:string + [Term] id: CHEBI:18723 name: nicotine @@ -35351,6 +35799,23 @@ relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:52290 ! mitogen relationship: has_role CHEBI:59163 ! biomarker +[Term] +id: CHEBI:187431 +name: Ipurolic acid +namespace: chebi_ontology +subset: 2_STAR +synonym: "3,11-dihydroxytetradecanoic acid" EXACT IUPAC_NAME [SUBMITTER] +xref: Chemspider:4446050 +xref: LIPID_MAPS_instance:LMFA01050081 {source="LIPID MAPS"} +is_a: CHEBI:15904 ! long-chain fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H28O4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AVKYODWULTZQPQ-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "260.374" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.19876" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CCCCCCCC(O)CC(O)=O)CCC" xsd:string + [Term] id: CHEBI:187892 name: benzamidine(1+) @@ -35509,6 +35974,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "96.94268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(Cl)=C([H])Cl" xsd:string +[Term] +id: CHEBI:188921 +name: C28-steroid +namespace: chebi_ontology +subset: 2_STAR +synonym: "a C28-steroid" RELATED [UniProt] +xref: MetaCyc:C28-Steroids {source="SUBMITTER"} +xref: PMID:16460510 {source="SUBMITTER"} +is_a: CHEBI:35341 ! steroid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H50" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WAAWMJYYKITCGF-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "386.708" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.39125" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)C)C)C)C4(C(CC3)CCCC4)C" xsd:string + [Term] id: CHEBI:18918 name: 1,3-dichloropropene @@ -36430,6 +36912,65 @@ is_a: CHEBI:25223 ! methanesulfonate ester is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:22333 ! alkylating agent +[Term] +id: CHEBI:195233 +name: diethyl 2-sulfanylbutanedioate +namespace: chebi_ontology +def: "A diester resulting from the formal condensation of the carboxy groups of thiomalic acid with ethanol. It is a metabolite of the insecticide malathion." [] +subset: 3_STAR +synonym: "1,4-diethyl 2-sulfanylbutanedioate" RELATED [ChEBI] +synonym: "2-mercaptosuccinic acid diethyl ester" RELATED [ChEBI] +synonym: "diethyl 2-mercaptobutanedioate" RELATED [IUPAC] +synonym: "diethyl 2-mercaptosuccinate" RELATED [ChEBI] +synonym: "diethyl 2-sulfanylbutanedioate" EXACT IUPAC_NAME [IUPAC] +synonym: "diethyl mercaptosuccinate" RELATED [ChEBI] +synonym: "FEMA 4972" RELATED [ChEBI] +synonym: "mercaptosuccinic acid diethyl ester" RELATED [ChEBI] +xref: AGR:IND93002823 {source="Europe PMC"} +xref: CAS:23060-14-2 {source="NIST Chemistry WebBook"} +xref: PMID:18227961 {source="Europe PMC"} +xref: PMID:219925 {source="Europe PMC"} +xref: PMID:28013137 {source="Europe PMC"} +xref: PMID:29415099 {source="Europe PMC"} +xref: PMID:34060111 {source="Europe PMC"} +xref: PMID:6430230 {source="Europe PMC"} +xref: PMID:6612736 {source="Europe PMC"} +xref: Reaxys:1779749 {source="Reaxys"} +is_a: CHEBI:23990 ! ethyl ester +is_a: CHEBI:51307 ! diester +relationship: has_functional_parent CHEBI:38705 ! thiomalic acid +relationship: has_role CHEBI:35617 ! flavouring agent +relationship: has_role CHEBI:76976 ! bacterial xenobiotic metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14O4S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLXFSKITMRWDPM-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "206.260" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.06128" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(=O)CC(S)C(=O)OCC" xsd:string + +[Term] +id: CHEBI:195237 +name: alkenylbenzene +namespace: chebi_ontology +def: "A member of the class of benzenes that is benzene substituted with one or more alkenyl groups. It is a group of naturally occurring compounds that are synthesized as secondary metabolites in various plants, including nutmeg and basil." [] +subset: 3_STAR +synonym: "alkenyl benzene" RELATED [ChEBI] +synonym: "alkenyl benzenes" RELATED [ChEBI] +synonym: "alkenylbenzenes" RELATED [ChEBI] +xref: PMID:20863818 {source="Europe PMC"} +xref: PMID:28580843 {source="Europe PMC"} +xref: PMID:29913232 {source="Europe PMC"} +xref: PMID:32283503 {source="Europe PMC"} +xref: PMID:34071244 {source="Europe PMC"} +xref: PMID:34574258 {source="Europe PMC"} +xref: PMID:34861381 {source="Europe PMC"} +xref: PMID:35011249 {source="Europe PMC"} +xref: PMID:35804802 {source="Europe PMC"} +xref: PMID:36863505 {source="Europe PMC"} +is_a: CHEBI:22712 ! benzenes +is_a: CHEBI:78840 ! olefinic compound + [Term] id: CHEBI:19569 name: 2-deoxyribose phosphate @@ -36442,6 +36983,19 @@ synonym: "2-deoxyribose phosphates" RELATED [ChEBI] synonym: "deoxyribose phosphate" RELATED [ChEBI] is_a: CHEBI:23634 ! deoxyaldopentose phosphate +[Term] +id: CHEBI:19573 +name: 2-enoyl-CoA +namespace: chebi_ontology +def: "An unsaturated fatty acyl-CoA in which the S-acyl group contains a double bond between positions 2 and 3." [] +subset: 3_STAR +synonym: "2,3-dehydroacyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "2,3-dehydroacyl-CoAs" RELATED [ChEBI] +synonym: "2-enoyl-CoAs" RELATED [ChEBI] +xref: KEGG:C00605 +xref: MetaCyc:D2-ENOYL-COA +is_a: CHEBI:51006 ! unsaturated fatty acyl-CoA + [Term] id: CHEBI:19579 name: 2-fluoroethyl methanesulfonate @@ -41020,6 +41574,29 @@ xref: Wikipedia:Eicosanoid is_a: CHEBI:61697 ! fatty acid derivative relationship: is_conjugate_acid_of CHEBI:62937 ! icosanoid anion +[Term] +id: CHEBI:23902 +name: icosenoic acid +namespace: chebi_ontology +def: "An icosanoid comprising icosanoic acid having one C=C bond at any position." [] +subset: 3_STAR +synonym: "20:1" RELATED [ChEBI] +synonym: "C20:1" RELATED [ChEBI] +synonym: "eicosenoic acids" RELATED [ChEBI] +synonym: "iconsenoic acid" RELATED [ChEBI] +synonym: "icosenoic acids" RELATED [ChEBI] +xref: PMID:10478934 {source="Europe PMC"} +xref: PMID:6035971 {source="Europe PMC"} +is_a: CHEBI:132538 ! fatty acid 20:1 +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:23899 ! icosanoid +is_a: CHEBI:53339 ! olefinic fatty acid +relationship: is_conjugate_acid_of CHEBI:78075 ! icosenoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H38O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "310.515" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "310.28718" xsd:string + [Term] id: CHEBI:23905 name: monoatomic anion @@ -42115,6 +42692,34 @@ is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:59202 ! straight-chain fatty acid relationship: is_conjugate_acid_of CHEBI:90582 ! hexadecatrienoate +[Term] +id: CHEBI:24548 +name: hexadecenoic acid +namespace: chebi_ontology +def: "A C16 straight-chain monounsaturated fatty acid having one C=C double bond." [] +subset: 3_STAR +synonym: "16:1" RELATED [ChEBI] +synonym: "acide hexadecenoique" RELATED [ChEBI] +synonym: "acides hexadecenoiques" RELATED [ChEBI] +synonym: "acido hexadecenoico" RELATED [ChEBI] +synonym: "acidos hexadecenoicos" RELATED [ChEBI] +synonym: "C16:1" RELATED [ChEBI] +synonym: "FA 16:1" RELATED [ChEBI] +synonym: "hexadecenoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "hexadecenoic acid 16:1" RELATED [ChEBI] +synonym: "Hexadecensaeure" RELATED [ChEBI] +synonym: "Hexadecensaeuren" RELATED [ChEBI] +xref: PMID:17439666 {source="Europe PMC"} +is_a: CHEBI:15904 ! long-chain fatty acid +is_a: CHEBI:25413 ! monounsaturated fatty acid +is_a: CHEBI:53339 ! olefinic fatty acid +is_a: CHEBI:59202 ! straight-chain fatty acid +relationship: is_conjugate_acid_of CHEBI:78095 ! hexadecenoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H30O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "254.409" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.22458" xsd:string + [Term] id: CHEBI:24556 name: 1,3,5-trinitro-1,3,5-triazinane @@ -44219,6 +44824,21 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "110.13200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.00377" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COS(C)(=O)=O" xsd:string +[Term] +id: CHEBI:25271 +name: methyl-branched fatty acyl-CoA +namespace: chebi_ontology +def: "A branched-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any methyl-branched fatty acid." [] +subset: 3_STAR +synonym: "methyl-branched fatty acyl-coenzyme A" RELATED [ChEBI] +synonym: "methyl-FA-CoA" RELATED [ChEBI] +synonym: "methyl-FA-coenzyme A" RELATED [ChEBI] +synonym: "methyl-fatty acyl-CoA" RELATED [ChEBI] +synonym: "methyl-substituted fatty acyl-CoA" RELATED [ChEBI] +synonym: "methyl-substituted fatty acyl-coenzyme A" RELATED [ChEBI] +is_a: CHEBI:61912 ! branched-chain fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:183508 ! methyl-branched fatty acyl-CoA(4-) + [Term] id: CHEBI:25273 name: methyladenosine @@ -57178,6 +57798,35 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "71.07794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.03711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)C=C" xsd:string +[Term] +id: CHEBI:28623 +name: campesterol +namespace: chebi_ontology +alt_id: CHEBI:22994 +alt_id: CHEBI:3342 +subset: 3_STAR +synonym: "(24R)ergost-5-en-3beta-ol" RELATED [IUPAC] +synonym: "campest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC] +synonym: "Campesterol" EXACT [KEGG_COMPOUND] +synonym: "campesterol" EXACT [UniProt] +xref: CAS:474-62-4 {source="KEGG COMPOUND"} +xref: KEGG:C01789 +xref: KNApSAcK:C00003647 +xref: LIPID_MAPS_instance:LMST01030097 {source="LIPID MAPS"} +is_a: CHEBI:1722 ! 3beta-hydroxy-Delta(5)-steroid +is_a: CHEBI:188921 ! C28-steroid +is_a: CHEBI:26125 ! phytosterols +is_a: CHEBI:35348 ! 3beta-sterol +relationship: has_parent_hydride CHEBI:35518 ! campestane +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 "C28H48O" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SGNBVLSWZMBQTH-PODYLUTMSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "400.68012" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.37052" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" xsd:string + [Term] id: CHEBI:28626 name: 1H-indol-3-amine @@ -57509,6 +58158,61 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "346.467" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "346.21441" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(C)=O)O)C)[H])[H])[H])C)=O" xsd:string +[Term] +id: CHEBI:28716 +name: palmitoleic acid +namespace: chebi_ontology +alt_id: CHEBI:25836 +alt_id: CHEBI:44696 +alt_id: CHEBI:7897 +def: "A hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration." [] +subset: 3_STAR +synonym: "(9Z)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(9Z)-Hexadecenoic acid" RELATED [KEGG_COMPOUND] +synonym: "(Z)-9-hexadecenoic acid" RELATED [ChEBI] +synonym: "(Z)-hexadec-9-enoic acid" RELATED [ChemIDplus] +synonym: "16:1Delta9" RELATED [ChEBI] +synonym: "9-cis-hexadecenoic acid" RELATED [ChEBI] +synonym: "cis-9-Hexadecenoic acid" RELATED [KEGG_COMPOUND] +synonym: "cis-9-Palmitoleic acid" RELATED [HMDB] +synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [ChEBI] +synonym: "cis-delta-9-Hexadecenoic acid" RELATED [HMDB] +synonym: "cis-Palmitoleic acid" RELATED [HMDB] +synonym: "Oleopalmitic acid" RELATED [HMDB] +synonym: "PALMITOLEIC ACID" EXACT [PDBeChem] +synonym: "Palmitoleic acid" EXACT [KEGG_COMPOUND] +synonym: "palmitolinoleic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "zoomaric acid" RELATED [EuroFIR] +synonym: "Zoomeric acid" RELATED [HMDB] +xref: Beilstein:1725389 {source="Beilstein"} +xref: CAS:373-49-9 {source="KEGG COMPOUND"} +xref: CAS:373-49-9 {source="NIST Chemistry WebBook"} +xref: CAS:373-49-9 {source="ChemIDplus"} +xref: DrugBank:DB04257 +xref: HMDB:HMDB0003229 +xref: KEGG:C08362 +xref: KNApSAcK:C00001234 +xref: KNApSAcK:C00029354 +xref: LIPID_MAPS_instance:LMFA01030056 {source="LIPID MAPS"} +xref: PDBeChem:PAM +xref: PMID:19761868 {source="Europe PMC"} +xref: PMID:24362891 {source="Europe PMC"} +xref: Reaxys:1725389 {source="Reaxys"} +is_a: CHEBI:72004 ! hexadec-9-enoic acid +relationship: has_role CHEBI:76971 ! Escherichia coli metabolite +relationship: has_role CHEBI:78444 ! EC 3.1.1.1 (carboxylesterase) inhibitor +relationship: has_role CHEBI:83038 ! Daphnia galeata metabolite +relationship: has_role CHEBI:84735 ! algal metabolite +relationship: has_role CHEBI:85234 ! human blood serum metabolite +relationship: is_conjugate_acid_of CHEBI:32372 ! palmitoleate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H30O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SECPZKHBENQXJG-FPLPWBNLSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "254.409" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.22458" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCC/C=C\\CCCCCC)(=O)O" xsd:string + [Term] id: CHEBI:28738 name: 2,6-dimethylaniline @@ -70151,6 +70855,37 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "185.28324" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.15470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCC([O-])=O" xsd:string +[Term] +id: CHEBI:32372 +name: palmitoleate +namespace: chebi_ontology +def: "A hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3." [] +subset: 3_STAR +synonym: "(16:1n7)" RELATED [ChEBI] +synonym: "(9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(9Z)-hexadecenoate" RELATED [UniProt] +synonym: "(Z)-9-hexadecenoate" RELATED [ChEBI] +synonym: "(Z)-hexadec-9-enoate" RELATED [ChEBI] +synonym: "9-cis-hexadecenoate" RELATED [ChEBI] +synonym: "cis-9-hexadecenoate" RELATED [ChEBI] +synonym: "cis-Delta(9)-hexadecenoate" RELATED [ChEBI] +synonym: "palmitolinoleate" RELATED [ChEBI] +synonym: "zoomarate" RELATED [ChEBI] +xref: Beilstein:6394065 {source="Beilstein"} +xref: Gmelin:1789543 {source="Gmelin"} +xref: Reaxys:6394065 {source="Reaxys"} +is_a: CHEBI:71449 ! hexadec-9-enoate +relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:28716 ! palmitoleic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H29O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SECPZKHBENQXJG-FPLPWBNLSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "253.40026" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "253.21730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC\\C=C/CCCCCCCC([O-])=O" xsd:string + [Term] id: CHEBI:32395 name: arachidonate @@ -70203,6 +70938,75 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "108.09476" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.02223" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1ccccc1[O-]" xsd:string +[Term] +id: CHEBI:32425 +name: (11Z)-icos-11-enoic acid +namespace: chebi_ontology +def: "An icosenoic acid having a cis- double bond at position 11." [] +subset: 3_STAR +synonym: "(11Z)-Eicosenoic acid" RELATED [KEGG_COMPOUND] +synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "(11Z)-Icosenoic acid" RELATED [KEGG_COMPOUND] +synonym: "(Z)-eicos-11-enoic acid" RELATED [ChEBI] +synonym: "(Z)-icos-11-enoic acid" RELATED [ChEBI] +synonym: "(Z)-Icosa-11-enoic acid" RELATED [KEGG_COMPOUND] +synonym: "11-Eicosenoic acid" RELATED [KEGG_COMPOUND] +synonym: "11-Icosenoic acid" RELATED [KEGG_COMPOUND] +synonym: "20:1" RELATED [ChEBI] +synonym: "cis-11-eicosenoic acid" RELATED [ChEBI] +synonym: "cis-Delta(11)-eicosenoic acid" RELATED [ChEBI] +synonym: "cis-gondoic acid" RELATED [ChEBI] +synonym: "Eicosenoic acid" RELATED [KEGG_COMPOUND] +synonym: "gondoic acid" RELATED [ChEBI] +synonym: "Z-Delta(11)-Eicosensaeure" RELATED [ChEBI] +xref: Beilstein:1727313 {source="Beilstein"} +xref: HMDB:HMDB0002231 +xref: KEGG:C16526 +xref: KNApSAcK:C00035628 +xref: LIPID_MAPS_instance:LMFA01030085 {source="LIPID MAPS"} +xref: PMID:11929276 {source="Europe PMC"} +xref: PMID:14667942 {source="Europe PMC"} +xref: PMID:16581239 {source="Europe PMC"} +xref: Reaxys:1727313 {source="Reaxys"} +is_a: CHEBI:23902 ! icosenoic acid +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_acid_of CHEBI:32426 ! gondoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H38O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BITHHVVYSMSWAG-KTKRTIGZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "310.522" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "310.28718" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(CCCCCCCCC/C=C\\CCCCCCCC)O" xsd:string + +[Term] +id: CHEBI:32426 +name: gondoate +namespace: chebi_ontology +def: "A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group." [] +subset: 3_STAR +synonym: "(11Z)-eicosenoate" RELATED [UniProt] +synonym: "(11Z)-icos-11-enoate" EXACT IUPAC_NAME [IUPAC] +synonym: "(Z)-eicos-11-enoate" RELATED [ChEBI] +synonym: "11-(cis)-eiconsenoate" RELATED [ChEBI] +xref: Beilstein:4449786 {source="Beilstein"} +xref: Reaxys:4449786 {source="Reaxys"} +is_a: CHEBI:2580 ! unsaturated fatty acid anion +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:62937 ! icosanoid anion +is_a: CHEBI:78075 ! icosenoate +relationship: has_role CHEBI:76924 ! plant metabolite +relationship: has_role CHEBI:77746 ! human metabolite +relationship: is_conjugate_base_of CHEBI:32425 ! (11Z)-icos-11-enoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H37O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BITHHVVYSMSWAG-KTKRTIGZSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "309.50660" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.27990" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" xsd:string + [Term] id: CHEBI:32431 name: L-alaninate @@ -74506,6 +75310,39 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "117.12808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.04582" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2[n-]cnc2c1" xsd:string +[Term] +id: CHEBI:33184 +name: long-chain fatty acyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:13649 +alt_id: CHEBI:14530 +alt_id: CHEBI:25073 +alt_id: CHEBI:6523 +def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any long-chain (C13 to C22) fatty acid." [] +subset: 3_STAR +synonym: "LCFA-CoA" RELATED [ChEBI] +synonym: "LCFA-CoAs" RELATED [ChEBI] +synonym: "LCFA-coenzyme A" RELATED [ChEBI] +synonym: "LCFA-coenzyme As" RELATED [ChEBI] +synonym: "Long-chain acyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "long-chain fatty acyl-CoAs" RELATED [ChEBI] +synonym: "long-chain fatty acyl-coenzyme A" RELATED [ChEBI] +synonym: "long-chain fatty acyl-coenzyme As" RELATED [ChEBI] +xref: KEGG:C02843 +xref: PMID:10224157 {source="Europe PMC"} +xref: PMID:14516204 {source="Europe PMC"} +xref: PMID:16357361 {source="Europe PMC"} +xref: PMID:17652214 {source="Europe PMC"} +xref: PMID:19170545 {source="Europe PMC"} +xref: PMID:19679826 {source="Europe PMC"} +is_a: CHEBI:37554 ! fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:83139 ! long-chain fatty acyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H35N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "794.53600" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "794.10230" 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" xsd:string + [Term] id: CHEBI:33186 name: malononitrile @@ -77216,9 +78053,103 @@ synonym: "B2H6" RELATED [IUPAC] synonym: "diborane" RELATED [ChemIDplus] synonym: "diborane(6)" EXACT IUPAC_NAME [IUPAC] synonym: "diboron hexahydride" RELATED [NIST_Chemistry_WebBook] -xref: CAS:19287-45-7 {source="ChemIDplus"} xref: CAS:19287-45-7 {source="NIST Chemistry WebBook"} +xref: CAS:19287-45-7 {source="ChemIDplus"} xref: Gmelin:1295 {source="Gmelin"} +xref: PMID:10986136 {source="Europe PMC"} +xref: PMID:11421696 {source="Europe PMC"} +xref: PMID:12071731 {source="Europe PMC"} +xref: PMID:12628692 {source="Europe PMC"} +xref: PMID:12914032 {source="Europe PMC"} +xref: PMID:12914046 {source="Europe PMC"} +xref: PMID:15989322 {source="Europe PMC"} +xref: PMID:16509607 {source="Europe PMC"} +xref: PMID:16704232 {source="Europe PMC"} +xref: PMID:16839075 {source="Europe PMC"} +xref: PMID:17497805 {source="Europe PMC"} +xref: PMID:17547390 {source="Europe PMC"} +xref: PMID:17567115 {source="Europe PMC"} +xref: PMID:17637977 {source="Europe PMC"} +xref: PMID:17705356 {source="Europe PMC"} +xref: PMID:17784734 {source="Europe PMC"} +xref: PMID:18376916 {source="Europe PMC"} +xref: PMID:18412427 {source="Europe PMC"} +xref: PMID:18417758 {source="Europe PMC"} +xref: PMID:18433223 {source="Europe PMC"} +xref: PMID:18767778 {source="Europe PMC"} +xref: PMID:18950235 {source="Europe PMC"} +xref: PMID:19051906 {source="Europe PMC"} +xref: PMID:19071917 {source="Europe PMC"} +xref: PMID:19452076 {source="Europe PMC"} +xref: PMID:19851547 {source="Europe PMC"} +xref: PMID:19895024 {source="Europe PMC"} +xref: PMID:20121057 {source="Europe PMC"} +xref: PMID:20358948 {source="Europe PMC"} +xref: PMID:20505864 {source="Europe PMC"} +xref: PMID:20726640 {source="Europe PMC"} +xref: PMID:20735120 {source="Europe PMC"} +xref: PMID:21711029 {source="Europe PMC"} +xref: PMID:21731436 {source="Europe PMC"} +xref: PMID:21913771 {source="Europe PMC"} +xref: PMID:22103719 {source="Europe PMC"} +xref: PMID:22128936 {source="Europe PMC"} +xref: PMID:22455071 {source="Europe PMC"} +xref: PMID:22849108 {source="Europe PMC"} +xref: PMID:23020326 {source="Europe PMC"} +xref: PMID:23047162 {source="Europe PMC"} +xref: PMID:23102377 {source="Europe PMC"} +xref: PMID:23121077 {source="Europe PMC"} +xref: PMID:23642109 {source="Europe PMC"} +xref: PMID:23679618 {source="Europe PMC"} +xref: PMID:24266147 {source="Europe PMC"} +xref: PMID:24960473 {source="Europe PMC"} +xref: PMID:25470299 {source="Europe PMC"} +xref: PMID:25956095 {source="Europe PMC"} +xref: PMID:26271730 {source="Europe PMC"} +xref: PMID:26348981 {source="Europe PMC"} +xref: PMID:26355077 {source="Europe PMC"} +xref: PMID:26413646 {source="Europe PMC"} +xref: PMID:26613145 {source="Europe PMC"} +xref: PMID:26661567 {source="Europe PMC"} +xref: PMID:26910602 {source="Europe PMC"} +xref: PMID:27351464 {source="Europe PMC"} +xref: PMID:27433646 {source="Europe PMC"} +xref: PMID:27806185 {source="Europe PMC"} +xref: PMID:27874128 {source="Europe PMC"} +xref: PMID:28449546 {source="Europe PMC"} +xref: PMID:28544372 {source="Europe PMC"} +xref: PMID:28813588 {source="Europe PMC"} +xref: PMID:29135942 {source="Europe PMC"} +xref: PMID:29471652 {source="Europe PMC"} +xref: PMID:29570609 {source="Europe PMC"} +xref: PMID:29732884 {source="Europe PMC"} +xref: PMID:29861928 {source="Europe PMC"} +xref: PMID:30234995 {source="Europe PMC"} +xref: PMID:30286288 {source="Europe PMC"} +xref: PMID:31140508 {source="Europe PMC"} +xref: PMID:31153207 {source="Europe PMC"} +xref: PMID:31457453 {source="Europe PMC"} +xref: PMID:31821395 {source="Europe PMC"} +xref: PMID:31854408 {source="Europe PMC"} +xref: PMID:31867953 {source="Europe PMC"} +xref: PMID:31878508 {source="Europe PMC"} +xref: PMID:31934757 {source="Europe PMC"} +xref: PMID:31962296 {source="Europe PMC"} +xref: PMID:32630429 {source="Europe PMC"} +xref: PMID:33064477 {source="Europe PMC"} +xref: PMID:33565849 {source="Europe PMC"} +xref: PMID:34015221 {source="Europe PMC"} +xref: PMID:34771875 {source="Europe PMC"} +xref: PMID:35113516 {source="Europe PMC"} +xref: PMID:35539938 {source="Europe PMC"} +xref: PMID:35558318 {source="Europe PMC"} +xref: PMID:36103213 {source="Europe PMC"} +xref: PMID:36210643 {source="Europe PMC"} +xref: PMID:6894985 {source="Europe PMC"} +xref: PMID:7796306 {source="Europe PMC"} +xref: PMID:8658516 {source="Europe PMC"} +xref: PMID:8750904 {source="Europe PMC"} +xref: Wikipedia:Diborane is_a: CHEBI:33734 ! polyboron hydride is_a: CHEBI:51685 ! diborane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string @@ -86783,6 +87714,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "372.67002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.37560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" xsd:string +[Term] +id: CHEBI:35518 +name: campestane +namespace: chebi_ontology +subset: 3_STAR +synonym: "campestane" EXACT IUPAC_NAME [IUPAC] +xref: LIPID_MAPS_instance:LMST01030001 {source="LIPID MAPS"} +is_a: CHEBI:188921 ! C28-steroid +is_a: CHEBI:35508 ! steroid fundamental parent +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H50" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WAAWMJYYKITCGF-SULSJXDKSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "386.69660" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "386.39125" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C" xsd:string + [Term] id: CHEBI:35519 name: cholane @@ -95064,6 +96012,28 @@ synonym: "transcriptase inhibitors" RELATED [ChEBI] xref: Wikipedia:RNA_polymerase is_a: CHEBI:76815 ! EC 2.7.7.* (nucleotidyltransferase) inhibitor +[Term] +id: CHEBI:37424 +name: sterol 3-beta-D-glucoside +namespace: chebi_ontology +alt_id: CHEBI:26769 +alt_id: CHEBI:9267 +def: "Any beta-D-glucoside derived from a sterol." [] +subset: 3_STAR +synonym: "a sterol 3-beta-D-glucoside" RELATED [UniProt] +synonym: "Sterol 3-beta-D-glucoside" EXACT [KEGG_COMPOUND] +synonym: "sterol 3-beta-D-glucoside" EXACT [ChEBI] +synonym: "sterol 3-beta-D-glucosides" RELATED [ChEBI] +xref: KEGG:C03641 +xref: MetaCyc:Sterol-3-beta-D-glucosides +is_a: CHEBI:22798 ! beta-D-glucoside +is_a: CHEBI:61655 ! steroid saponin +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H41O6R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "437.590" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "437.29031" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C" xsd:string + [Term] id: CHEBI:37445 name: folic acids @@ -96626,6 +97596,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "58.12220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC" xsd:string +[Term] +id: CHEBI:37812 +name: dialkylglycerol +namespace: chebi_ontology +subset: 3_STAR +synonym: "dialkylglycerols" RELATED [ChEBI] +is_a: CHEBI:64611 ! ether lipid +is_a: CHEBI:76578 ! diradylglycerol + [Term] id: CHEBI:37825 name: p-toluidine @@ -100567,6 +101546,34 @@ synonym: "inorganic sodium salts" RELATED [ChEBI] is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:26714 ! sodium salt +[Term] +id: CHEBI:38705 +name: thiomalic acid +namespace: chebi_ontology +subset: 3_STAR +synonym: "2-mercaptosuccinic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "2-sulfanylsuccinic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "2-thiomalic acid" RELATED [ChemIDplus] +synonym: "alpha-mercaptosuccinic acid" RELATED [NIST_Chemistry_WebBook] +synonym: "mercaptosuccinic acid" RELATED [ChemIDplus] +synonym: "monomercaptosuccinic acid" RELATED [ChemIDplus] +synonym: "thiomalic acid" EXACT [ChemIDplus] +xref: Beilstein:1099858 {source="ChemIDplus"} +xref: CAS:70-49-5 {source="NIST Chemistry WebBook"} +xref: CAS:70-49-5 {source="ChemIDplus"} +xref: Gmelin:218084 {source="Gmelin"} +is_a: CHEBI:66873 ! C4-dicarboxylic acid +relationship: has_functional_parent CHEBI:15741 ! succinic acid +relationship: is_conjugate_acid_of CHEBI:38708 ! thiomalate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O4S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NJRXVEJTAYWCQJ-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "150.15404" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.99868" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC(S)C(O)=O" xsd:string + [Term] id: CHEBI:38706 name: pediculicide @@ -100576,6 +101583,52 @@ subset: 3_STAR synonym: "pediculicides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide +[Term] +id: CHEBI:38708 +name: thiomalate(1-) +namespace: chebi_ontology +subset: 3_STAR +is_a: CHEBI:35695 ! dicarboxylic acid monoanion +relationship: is_conjugate_acid_of CHEBI:38710 ! thiomalate(2-) +relationship: is_conjugate_base_of CHEBI:38705 ! thiomalic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O4S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "149.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.99085" xsd:string + +[Term] +id: CHEBI:38710 +name: thiomalate(2-) +namespace: chebi_ontology +subset: 3_STAR +is_a: CHEBI:28965 ! dicarboxylic acid dianion +relationship: is_conjugate_acid_of CHEBI:38715 ! thiomalate(3-) +relationship: is_conjugate_base_of CHEBI:38708 ! thiomalate(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O4S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "148.138" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.98303" xsd:string + +[Term] +id: CHEBI:38715 +name: thiomalate(3-) +namespace: chebi_ontology +subset: 3_STAR +synonym: "2-sulfidobutanedioate" EXACT IUPAC_NAME [IUPAC] +synonym: "2-sulfidosuccinate" RELATED [ChEBI] +xref: Beilstein:4181562 {source="Beilstein"} +xref: Gmelin:327564 {source="Gmelin"} +is_a: CHEBI:38717 ! carboxylic acid trianion +relationship: has_functional_parent CHEBI:30031 ! succinate(2-) +relationship: is_conjugate_base_of CHEBI:38710 ! thiomalate(2-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H3O4S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NJRXVEJTAYWCQJ-UHFFFAOYSA-K" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "147.13022" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.97685" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CC([S-])C([O-])=O" xsd:string + [Term] id: CHEBI:38716 name: carboxylic acid dianion @@ -107805,6 +108858,50 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "184.10640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "184.01202" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" xsd:string +[Term] +id: CHEBI:42025 +name: 12-aminododecanoic acid +namespace: chebi_ontology +def: "An omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group." [] +subset: 3_STAR +synonym: "12-amino-dodecanoic acid" RELATED [LIPID_MAPS] +synonym: "12-aminododecanoic acid" EXACT IUPAC_NAME [IUPAC] +synonym: "12-Aminolauric acid" RELATED [ChemIDplus] +synonym: "omega-aminododecanoic acid" RELATED [ChEBI] +synonym: "omega-aminolauric acid" RELATED [ChEBI] +xref: AGR:IND43939339 {source="Europe PMC"} +xref: AGR:IND86056176 {source="Europe PMC"} +xref: CAS:693-57-2 {source="ChemIDplus"} +xref: LIPID_MAPS_instance:LMFA01100005 {source="LIPID MAPS"} +xref: Patent:JP2006271378 +xref: PDBeChem:DOA +xref: PMID:15261290 {source="Europe PMC"} +xref: PMID:16750613 {source="Europe PMC"} +xref: PMID:17256367 {source="Europe PMC"} +xref: PMID:17266343 {source="Europe PMC"} +xref: PMID:18685217 {source="Europe PMC"} +xref: PMID:19420719 {source="Europe PMC"} +xref: PMID:21289408 {source="Europe PMC"} +xref: PMID:21382714 {source="Europe PMC"} +xref: PMID:22593719 {source="Europe PMC"} +xref: PMID:22709433 {source="Europe PMC"} +xref: PMID:22917277 {source="Europe PMC"} +xref: PMID:25912724 {source="Europe PMC"} +xref: PMID:26969251 {source="Europe PMC"} +xref: PMID:27107110 {source="Europe PMC"} +xref: PMID:27541724 {source="Europe PMC"} +xref: Reaxys:907502 {source="Reaxys"} +is_a: CHEBI:59554 ! medium-chain fatty acid +is_a: CHEBI:59758 ! omega-amino fatty acid +relationship: has_role CHEBI:76969 ! bacterial metabolite +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H25NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PBLZLIFKVPJDCO-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "215.333" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "215.18853" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCCCCC(=O)O)N" xsd:string + [Term] id: CHEBI:42068 name: idarubicin @@ -108660,6 +109757,34 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "100.18210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.11208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C1CCCCC1" xsd:string +[Term] +id: CHEBI:42977 +name: 25-hydroxycholesterol +namespace: chebi_ontology +alt_id: CHEBI:37616 +alt_id: CHEBI:42972 +subset: 3_STAR +synonym: "25-Hydroxycholesterol" EXACT [KEGG_COMPOUND] +synonym: "25-hydroxycholesterol" EXACT [UniProt] +synonym: "5-Cholestene-3beta,25-diol" RELATED [ChemIDplus] +synonym: "Cholest-5-ene-3beta,25-diol" RELATED [KEGG_COMPOUND] +synonym: "cholest-5-ene-3beta,25-diol" EXACT IUPAC_NAME [IUPAC] +xref: CAS:2140-46-7 {source="ChemIDplus"} +xref: CAS:2140-46-7 {source="KEGG COMPOUND"} +xref: KEGG:C15519 +xref: LIPID_MAPS_instance:LMST01010018 {source="LIPID MAPS"} +is_a: CHEBI:36864 ! 25-hydroxy steroid +is_a: CHEBI:53030 ! oxysterol +relationship: has_functional_parent CHEBI:16113 ! cholesterol +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 "C27H46O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "INBGSXNNRGWLJU-ZHHJOTBYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "402.65294" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.34978" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O" xsd:string + [Term] id: CHEBI:43056 name: S-nitrosoglutathione(2-) @@ -118944,6 +120069,7 @@ xref: PMID:8596779 {source="Europe PMC"} xref: PMID:9084914 {source="Europe PMC"} xref: Reaxys:1366759 {source="Reaxys"} xref: Wikipedia:Eugenol +is_a: CHEBI:195237 ! alkenylbenzene is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:33853 ! phenols @@ -124294,6 +125420,39 @@ synonym: "tertiary amino compounds" RELATED [ChEBI] is_a: CHEBI:50047 ! organic amino compound relationship: is_conjugate_base_of CHEBI:137982 ! tertiary ammonium ion +[Term] +id: CHEBI:50998 +name: trans-2-enoyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:10704 +alt_id: CHEBI:10706 +alt_id: CHEBI:10709 +alt_id: CHEBI:12857 +alt_id: CHEBI:12859 +alt_id: CHEBI:12862 +alt_id: CHEBI:27042 +alt_id: CHEBI:27043 +alt_id: CHEBI:27046 +alt_id: CHEBI:65104 +def: "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 2,3-trans-enoic acid." [] +subset: 3_STAR +synonym: "2,3-trans-enoyl CoA" RELATED [ChEBI] +synonym: "2,3-trans-enoyl CoAs" RELATED [ChEBI] +synonym: "trans-2,3-Dehydroacyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "trans-2,3-Didehydroacyl-CoA" RELATED [KEGG_COMPOUND] +synonym: "trans-2,3-didehydroacyl-CoA" RELATED [ChEBI] +synonym: "trans-2-Enoyl-CoA" EXACT [KEGG_COMPOUND] +synonym: "trans-2-enoyl-CoAs" RELATED [ChEBI] +synonym: "trans-Didehydroacyl-CoA" RELATED [KEGG_COMPOUND] +xref: KEGG:C00658 +is_a: CHEBI:19573 ! 2-enoyl-CoA +relationship: is_conjugate_acid_of CHEBI:58856 ! 2,3-trans-enoyl CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H37N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "820.576" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "820.11795" 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)\\C=C\\[*]" xsd:string + [Term] id: CHEBI:5100 name: flucytosine @@ -124359,6 +125518,25 @@ subset: 3_STAR is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:33963 ! metallocene +[Term] +id: CHEBI:51006 +name: unsaturated fatty acyl-CoA +namespace: chebi_ontology +alt_id: CHEBI:23589 +alt_id: CHEBI:23917 +alt_id: CHEBI:61913 +def: "A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any unsaturated fatty acid." [] +subset: 3_STAR +synonym: "dehydroacyl-CoA" RELATED [ChEBI] +synonym: "dehydroacyl-CoAs" RELATED [ChEBI] +synonym: "unsaturated acyl-CoA" RELATED [ChEBI] +synonym: "unsaturated FA-CoA" RELATED [ChEBI] +synonym: "unsaturated fatty acyl-CoAs" RELATED [ChEBI] +synonym: "unsaturated fatty acyl-coenzyme A" RELATED [ChEBI] +xref: PMID:13152086 {source="Europe PMC"} +is_a: CHEBI:37554 ! fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:77632 ! unsaturated fatty acyl-CoA(4-) + [Term] id: CHEBI:51026 name: macrocycle @@ -127119,6 +128297,29 @@ synonym: "O-alkylglycerol" RELATED [ChEBI] synonym: "O-alkylglycerols" RELATED [ChEBI] is_a: CHEBI:24353 ! glycerol ether +[Term] +id: CHEBI:52603 +name: 1-acyl-sn-glycero-3-phosphoserine +namespace: chebi_ontology +alt_id: CHEBI:52559 +alt_id: CHEBI:52566 +def: "An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position." [] +subset: 3_STAR +synonym: "1-acyl-sn-glycero-3-phosphoserines" RELATED [ChEBI] +synonym: "L-alpha-lysophosphatidylserine" RELATED [ChEBI] +synonym: "LPS" RELATED [SUBMITTER] +synonym: "lysophosphatidylserine" RELATED [ChEBI] +synonym: "{[(2R)-2-hydroxy-3-(alkanoyloxy)propoxy]hydroxyphosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC] +xref: PMID:16341241 {source="Europe PMC"} +is_a: CHEBI:68510 ! lysophosphatidylserine +relationship: has_functional_parent CHEBI:17754 ! glycerol +relationship: is_conjugate_acid_of CHEBI:64379 ! 1-acyl-sn-glycero-3-phosphoserine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H13NO9PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "286.15320" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.03279" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O" xsd:string + [Term] id: CHEBI:52625 name: inorganic hydroxy compound @@ -127279,6 +128480,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "540.73060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "540.34509" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C(\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C)=C\\[C@H](C)C\\C=C\\C(\\C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O" xsd:string +[Term] +id: CHEBI:52649 +name: 1-O-oleoyl-sn-glycero-3-phosphoserine +namespace: chebi_ontology +def: "A 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position." [] +subset: 3_STAR +synonym: "1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine" RELATED [ChEBI] +synonym: "1-oleoyl-sn-glycero-3-phosphoserine" RELATED [ChEBI] +synonym: "O-[hydroxy({(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl}oxy)phosphoryl]-L-serine" EXACT IUPAC_NAME [IUPAC] +synonym: "PS(18:1(9Z)/0:0)" RELATED [LIPID_MAPS] +xref: Beilstein:8177685 {source="Beilstein"} +xref: HMDB:HMDB0061694 +xref: LIPID_MAPS_instance:LMGP03050001 {source="LIPID MAPS"} +is_a: CHEBI:52603 ! 1-acyl-sn-glycero-3-phosphoserine +relationship: has_functional_parent CHEBI:17754 ! glycerol +relationship: is_conjugate_acid_of CHEBI:74617 ! 1-oleoyl-sn-glycero-3-phosphoserine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H46NO9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JZWNYZVVZXZRRH-YFKVPUFHSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "523.59710" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "523.29102" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O" xsd:string + [Term] id: CHEBI:52651 name: leptomycin @@ -127407,6 +128632,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "356.48200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "356.15585" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12" xsd:string +[Term] +id: CHEBI:52782 +name: O-acyl carbohydrate +namespace: chebi_ontology +def: "A carbohydrate derivative in which the hydrogen atom of at least one alcoholic hydroxy group of a carbohydrate has been replaced by an acyl substituent." [] +subset: 3_STAR +synonym: "O-acyl carbohydrates" RELATED [ChEBI] +is_a: CHEBI:63299 ! carbohydrate derivative + [Term] id: CHEBI:5280 name: gatifloxacin @@ -127681,6 +128915,16 @@ 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 "OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" xsd:string +[Term] +id: CHEBI:53030 +name: oxysterol +namespace: chebi_ontology +def: "An oxygenated derivative of cholesterol" [] +subset: 3_STAR +synonym: "oxysterols" RELATED [ChEBI] +is_a: CHEBI:15889 ! sterol +relationship: has_functional_parent CHEBI:16113 ! cholesterol + [Term] id: CHEBI:53079 name: lysine derivative @@ -129481,6 +130725,8 @@ name: oxazolidinone namespace: chebi_ontology def: "An oxazolidine containing one or more oxo groups." [] subset: 3_STAR +synonym: "oxazolidinedione" RELATED [ChEBI] +synonym: "oxazolidinediones" RELATED [ChEBI] synonym: "oxazolidinones" RELATED [ChEBI] is_a: CHEBI:38329 ! oxazolidines @@ -133985,6 +135231,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "30.04920" 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 +[Term] +id: CHEBI:58856 +name: 2,3-trans-enoyl CoA(4-) +namespace: chebi_ontology +alt_id: CHEBI:65103 +def: "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any 2,3-trans-enoyl CoA; major species at pH 7.3." [] +subset: 3_STAR +synonym: "2,3-trans-enoyl coenzyme A(4-)" RELATED [ChEBI] +synonym: "a (2E)-enoyl-CoA" RELATED [UniProt] +synonym: "trans-2,3-didehydroacyl-CoA(4-)" RELATED [ChEBI] +is_a: CHEBI:58342 ! acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:50998 ! trans-2-enoyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H33N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "816.544" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "816.08665" 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)\\C=C\\[*]" xsd:string + [Term] id: CHEBI:58906 name: sphingosine-1-phosphocholine(1+) @@ -135632,6 +136896,18 @@ xref: PMID:3279209 {source="Europe PMC"} is_a: CHEBI:59650 ! amino fatty acid is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid +[Term] +id: CHEBI:59758 +name: omega-amino fatty acid +namespace: chebi_ontology +def: "Any fatty acid n atoms long having an amino substituent at position n (omega)." [] +subset: 3_STAR +synonym: "omega-amino FA" RELATED [ChEBI] +synonym: "omega-amino fatty acid" EXACT [ChEBI] +synonym: "omega-amino fatty acids" RELATED [ChEBI] +xref: PMID:10762255 {source="Europe PMC"} +is_a: CHEBI:59650 ! amino fatty acid + [Term] id: CHEBI:59765 name: boric acids @@ -139070,6 +140346,23 @@ synonym: "NO synthase inhibitors" RELATED [ChEBI] xref: Wikipedia:Nitric_oxide_synthase is_a: CHEBI:76841 ! EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor +[Term] +id: CHEBI:61912 +name: branched-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 branched-chain fatty acid." [] +subset: 3_STAR +synonym: "branched-chain FA-CoA" RELATED [ChEBI] +synonym: "branched-chain FA-coenzyme A" RELATED [ChEBI] +synonym: "branched-chain fatty acyl-CoAs" RELATED [ChEBI] +synonym: "branched-chain fatty acyl-coenzyme A" RELATED [ChEBI] +synonym: "branched-chain fatty acyl-coenzyme As" RELATED [ChEBI] +xref: PMID:16768463 {source="Europe PMC"} +xref: PMID:1761563 {source="Europe PMC"} +xref: PMID:9553048 {source="Europe PMC"} +is_a: CHEBI:37554 ! fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:183509 ! branched-chain fatty acyl-CoA(4-) + [Term] id: CHEBI:61950 name: microtubule-stabilising agent @@ -143728,6 +145021,24 @@ synonym: "neurotransmitter transporter modulators" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent is_a: CHEBI:38632 ! membrane transport modulator +[Term] +id: CHEBI:64379 +name: 1-acyl-sn-glycero-3-phosphoserine(1-) +namespace: chebi_ontology +def: "A singly-charged anionic phospholipid that is the conjugate base of 1-acyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3." [] +subset: 3_STAR +synonym: "1-acyl-sn-glycero-3-phosphoserine anion" RELATED [ChEBI] +synonym: "a 1-acyl-sn-glycero-3-phospho-L-serine" RELATED [UniProt] +is_a: CHEBI:58944 ! dialkyl phosphate anion +is_a: CHEBI:68497 ! lysophosphatidylserine(1-) +is_a: CHEBI:78213 ! 1-acylglycero-3-phospho-L-serine(1-) +relationship: is_conjugate_base_of CHEBI:52603 ! 1-acyl-sn-glycero-3-phosphoserine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12NO9PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "285.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.02497" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(C[C@@H](C(=O)[O-])[NH3+])P(=O)(OC[C@@H](COC(=O)*)O)[O-]" xsd:string + [Term] id: CHEBI:64382 name: organosulfonate salt @@ -147887,6 +149198,22 @@ synonym: "Type I programmed cell-death inducer" RELATED [ChEBI] synonym: "Type I programmed cell-death inducers" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role +[Term] +id: CHEBI:68497 +name: lysophosphatidylserine(1-) +namespace: chebi_ontology +def: "An anionic phospholipid obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group of any lysophosphatidylserine; major species at pH 7.3. The structure is depicted in the image where R(1) = acyl, R(2) = H or where R(1) = H, R(2) = acyl." [] +subset: 3_STAR +synonym: "monoacyl-sn-glycero-3-phospho-L-serine" RELATED [UniProt] +is_a: CHEBI:62643 ! anionic phospholipid +is_a: CHEBI:78221 ! monoacylglycero-3-phospho-L-serine(1-) +relationship: is_conjugate_base_of CHEBI:68510 ! lysophosphatidylserine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12NO9PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "256.127" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.02223" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O" xsd:string + [Term] id: CHEBI:68498 name: lysophosphatidyl-1D-myo-inositol(1-) @@ -147946,6 +149273,21 @@ synonym: "glutathione depletor" RELATED [ChEBI] synonym: "glutathione depletors" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role +[Term] +id: CHEBI:68510 +name: lysophosphatidylserine +namespace: chebi_ontology +def: "An acylglycerophosphoserine resulting from partial hydrolysis of a phosphatidylserine, which removes one of the fatty acid groups. The structure is depicted in the image where R(1) = acyl, R(2) = H or where R(1) = H, R(2) = acyl. Formula C7H13NO9PR, where R represents the hydrocarbon chain of the fatty acyl group." [] +subset: 3_STAR +synonym: "monoacylglycerophosphoserine" RELATED [ChEBI] +is_a: CHEBI:52565 ! acylglycerophosphoserine +relationship: is_conjugate_acid_of CHEBI:68497 ! lysophosphatidylserine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H13NO9PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "286.153" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.03005" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](COP(O)(=O)OC[C@@H](CO[*])O[*])C(O)=O" xsd:string + [Term] id: CHEBI:68563 name: P2Y12 receptor antagonist @@ -150199,6 +151541,50 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "434.49770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "434.21047" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C" xsd:string +[Term] +id: CHEBI:71449 +name: hexadec-9-enoate +namespace: chebi_ontology +def: "A long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "9-hexadecenoate" RELATED [ChEBI] +synonym: "9-hexadecenoate(1-)" RELATED [ChEBI] +synonym: "hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC] +synonym: "hexadec-9-enoate(1-)" RELATED [ChEBI] +is_a: CHEBI:2580 ! unsaturated fatty acid anion +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:78095 ! hexadecenoate +relationship: is_conjugate_base_of CHEBI:72004 ! hexadec-9-enoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H29O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SECPZKHBENQXJG-UHFFFAOYSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "253.40030" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "253.21730" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(CCCCCC)=C([H])CCCCCCCC([O-])=O" xsd:string + +[Term] +id: CHEBI:71462 +name: (E)-isoheptadec-2-enoyl-CoA(4-) +namespace: chebi_ontology +def: "A 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA." [] +subset: 3_STAR +synonym: "(2E)-15-methylhexadecenoyl-CoA" RELATED [UniProt] +synonym: "(E)-15-methylhexadec-2-enoyl-CoA(4-)" RELATED [ChEBI] +synonym: "(E)-15-methylhexadec-2-enoyl-coenzyme A(4-)" RELATED [ChEBI] +synonym: "(E)-isoheptadec-2-enoyl-coenzyme A(4-)" RELATED [ChEBI] +synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:183508 ! methyl-branched fatty acyl-CoA(4-) +is_a: CHEBI:58856 ! 2,3-trans-enoyl CoA(4-) +relationship: is_conjugate_base_of CHEBI:72006 ! (E)-isoheptadec-2-enoyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H62N7O17P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b17-15+/t27-,31-,32-,33+,37-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VBRJJZPJXKSQLS-ISKWTRNVSA-J" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1013.92200" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1013.31577" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCCCCCCCCCC\\C=C\\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:71476 name: EC 2.3.1.85 (fatty acid synthase) inhibitor @@ -150625,6 +152011,50 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "60.00890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.98474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C(O[*])(O[*])O[*]" xsd:string +[Term] +id: CHEBI:72004 +name: hexadec-9-enoic acid +namespace: chebi_ontology +def: "A hexadecenoic acid in which the double bond is located at position 9." [] +subset: 3_STAR +synonym: "16:1 omega-7" RELATED [ChEBI] +synonym: "9-hexadecenoic acid" RELATED [ChEBI] +synonym: "hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] +xref: Reaxys:1781015 {source="Reaxys"} +is_a: CHEBI:24548 ! hexadecenoic acid +relationship: is_conjugate_acid_of CHEBI:71449 ! hexadec-9-enoate +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H30O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SECPZKHBENQXJG-UHFFFAOYSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "254.40820" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.22458" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(CCCCCC)=C([H])CCCCCCCC(O)=O" xsd:string + +[Term] +id: CHEBI:72006 +name: (E)-isoheptadec-2-enoyl-CoA +namespace: chebi_ontology +def: "A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid." [] +subset: 3_STAR +synonym: "(E)-15-methylhexadec-2-enoyl-CoA" RELATED [ChEBI] +synonym: "(E)-15-methylhexadec-2-enoyl-coenzyme A" RELATED [ChEBI] +synonym: "(E)-isoheptadec-2-enoyl-coenzyme A" RELATED [ChEBI] +synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] +is_a: CHEBI:139575 ! monounsaturated fatty acyl-CoA +is_a: CHEBI:25271 ! methyl-branched fatty acyl-CoA +is_a: CHEBI:33184 ! long-chain fatty acyl-CoA +is_a: CHEBI:50998 ! trans-2-enoyl-CoA +is_a: CHEBI:85348 ! 11,12-saturated fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:71462 ! (E)-isoheptadec-2-enoyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H66N7O17P3S" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VBRJJZPJXKSQLS-ISKWTRNVSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "1017.95400" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1017.34488" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCCCCCCCCCC\\C=C\\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:7203 name: N-acetylhexosamine @@ -150673,6 +152103,24 @@ xref: PMID:22851449 {source="Europe PMC"} xref: Wikipedia:Virulence_factor is_a: CHEBI:27026 ! toxin +[Term] +id: CHEBI:72409 +name: lysophosphatidylserine 18:1(1-) +namespace: chebi_ontology +def: "A lysophosphatidylserine(1-) in which the remaining acyl group (position not specified) contains 18 carbons and 1 double bond." [] +subset: 3_STAR +synonym: "LPS 18:1" RELATED [SUBMITTER] +synonym: "LPS(18:1)" RELATED [SUBMITTER] +synonym: "Lyso-PS(18:1)" RELATED [SUBMITTER] +synonym: "lysophosphatidylserine(18:1)" RELATED [SUBMITTER] +is_a: CHEBI:68497 ! lysophosphatidylserine(1-) +relationship: is_conjugate_base_of CHEBI:183255 ! lysophosphatidylserine 18:1 +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H45NO9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "522.5917" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "522.28319" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O" xsd:string + [Term] id: CHEBI:72449 name: malachite green @@ -151638,6 +153086,41 @@ subset: 3_STAR synonym: "gibberellin biosynthesis inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor +[Term] +id: CHEBI:73202 +name: ceramide phosphoethanolamine zwitterion +namespace: chebi_ontology +def: "A zwitterion obtained by transfer of a proton from the phosphate to the amino group of any ceramide phosphoethanolamine." [] +subset: 3_STAR +synonym: "an N-acyl-sphingoid 1-phosphoethanolamine" RELATED [UniProt] +synonym: "N-acylceramide phosphoethanolamine zwitterion" RELATED [ChEBI] +is_a: CHEBI:27369 ! zwitterion +relationship: is_tautomer_of CHEBI:73204 ! ceramide phosphoethanolamine +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O6PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "240.151" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.05112" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]" xsd:string + +[Term] +id: CHEBI:73204 +name: ceramide phosphoethanolamine +namespace: chebi_ontology +def: "Any of a class of phosphosphingolipids in which the amino group of a sphingoid base is in amide linkage with one of several fatty acids, while the terminal hydroxy group of the sphingoid base is esterified to phosphorylethanolamine." [] +subset: 3_STAR +synonym: "ceramide phosphoethanolamines" RELATED [ChEBI] +synonym: "N-acylceramide phosphoethanolamine" RELATED [ChEBI] +synonym: "N-acylceramide phosphoethanolamines" RELATED [ChEBI] +xref: LIPID_MAPS_class:LMSP0302 {source="LIPID MAPS"} +is_a: CHEBI:35786 ! phosphosphingolipid +is_a: CHEBI:36711 ! phosphoethanolamine +relationship: is_tautomer_of CHEBI:73202 ! ceramide phosphoethanolamine zwitterion +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O6PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "240.151" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.05112" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]" xsd:string + [Term] id: CHEBI:73214 name: EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor @@ -152036,6 +153519,30 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "42.04000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "42.02180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=[N+]=[N-]" xsd:string +[Term] +id: CHEBI:73725 +name: N-gondoylethanolamine +namespace: chebi_ontology +def: "A fatty amide obtained by the formal condensation of (11Z)-eicosaenoic acid with ethanolamine." [] +subset: 3_STAR +synonym: "(11Z)-N-(2-hydroxyethyl)icos-11-enamide" EXACT IUPAC_NAME [IUPAC] +synonym: "N-(11Z)-eicosaenoylethanolamine" RELATED [ChEBI] +synonym: "N-cis-11-eicosaenoylethanolamine" RELATED [LIPID_MAPS] +xref: LIPID_MAPS_instance:LMFA08040010 {source="LIPID MAPS"} +xref: Reaxys:7641807 {source="Reaxys"} +is_a: CHEBI:29348 ! fatty amide +is_a: CHEBI:52640 ! N-acylethanolamine +is_a: CHEBI:85282 ! N-(monounsaturated fatty acyl)ethanolamine +relationship: has_functional_parent CHEBI:32425 ! (11Z)-icos-11-enoic 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 "C22H43NO2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YDKRGMXLBRWZJR-KTKRTIGZSA-N" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "353.58230" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "353.32938" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCCCC(=O)NCCO" xsd:string + [Term] id: CHEBI:73754 name: thiosugar @@ -152641,6 +154148,27 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "434.50390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "434.24444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O" xsd:string +[Term] +id: CHEBI:74617 +name: 1-oleoyl-sn-glycero-3-phosphoserine(1-) +namespace: chebi_ontology +def: "A 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine." [] +subset: 3_STAR +synonym: "(2S,8R,19Z)-2-azaniumylo-8-hydroxy-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide" EXACT IUPAC_NAME [IUPAC] +synonym: "1-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)" RELATED [SUBMITTER] +synonym: "1-(9Z-octadecenoyl)-sn-glycero-3-phospho-L-serine" RELATED [UniProt] +synonym: "1-C18:1(omega-9)-lysophosphatidylserine" RELATED [SUBMITTER] +is_a: CHEBI:64379 ! 1-acyl-sn-glycero-3-phosphoserine(1-) +is_a: CHEBI:72409 ! lysophosphatidylserine 18:1(1-) +relationship: is_conjugate_base_of CHEBI:52649 ! 1-O-oleoyl-sn-glycero-3-phosphoserine +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H45NO9P" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JZWNYZVVZXZRRH-YFKVPUFHSA-M" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "522.58920" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "522.28374" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O" xsd:string + [Term] id: CHEBI:74634 name: cardenolides @@ -159058,6 +160586,15 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "292.43730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.20598" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH+](C\\C=C\\C#CC(C)(C)C)Cc1cccc2ccccc12" xsd:string +[Term] +id: CHEBI:77632 +name: unsaturated 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 unsaturated fatty acyl-CoA; major species at pH 7.3." [] +subset: 3_STAR +is_a: CHEBI:77636 ! fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:51006 ! unsaturated fatty acyl-CoA + [Term] id: CHEBI:77635 name: calcium phosphate @@ -160131,6 +161668,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "327.4803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "327.23241" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string +[Term] +id: CHEBI:78075 +name: icosenoate +namespace: chebi_ontology +def: "A long-chain monounsaturated fatty acid anion that is the conjugate base of icosenoic acid, formed by deprotonation of the carboxylic acid group. Major species at pH 7.3." [] +subset: 3_STAR +synonym: "Eicosenoate" RELATED [UniProt] +is_a: CHEBI:2580 ! unsaturated fatty acid anion +is_a: CHEBI:50860 ! organic molecular entity +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:82680 ! monounsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:23902 ! icosenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H37O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "309.5066" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.27936" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + [Term] id: CHEBI:7809 name: oxacillin @@ -160174,6 +161729,24 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "401.43600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "401.10454" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O" xsd:string +[Term] +id: CHEBI:78095 +name: hexadecenoate +namespace: chebi_ontology +def: "A long-chain unsaturated fatty acid anion that is the conjugate base of hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] +subset: 3_STAR +synonym: "hexadecenoate" EXACT [UniProt] +is_a: CHEBI:2580 ! unsaturated fatty acid anion +is_a: CHEBI:50860 ! organic molecular entity +is_a: CHEBI:57560 ! long-chain fatty acid anion +is_a: CHEBI:82680 ! monounsaturated fatty acid anion +relationship: is_conjugate_base_of CHEBI:24548 ! hexadecenoic acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H29O2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "253.4003" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "253.21676" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string + [Term] id: CHEBI:78113 name: fatty acid anion 3:0 @@ -160488,6 +162061,33 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "213.126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.04022" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCOP([O-])(=O)OCC(CO[*])O[*]" xsd:string +[Term] +id: CHEBI:78213 +name: 1-acylglycero-3-phospho-L-serine(1-) +namespace: chebi_ontology +def: "The conjugate base of a 1-acylglycero-3-phospho-L-serine compound. Major species at pH 7.3." [] +subset: 3_STAR +synonym: "1-acyl-glycero-3-phospho-L-serine" RELATED [UniProt] +is_a: CHEBI:78221 ! monoacylglycero-3-phospho-L-serine(1-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12NO9PR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "285.146" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.02497" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](COP([O-])(=O)OCC(O)COC([*])=O)C([O-])=O" xsd:string + +[Term] +id: CHEBI:78221 +name: monoacylglycero-3-phospho-L-serine(1-) +namespace: chebi_ontology +def: "An anionic phospholipid that is the conjugate base of a monoacylglycero-3-phospho-L-serine compound. Major species at pH 7.3." [] +subset: 3_STAR +is_a: CHEBI:62643 ! anionic phospholipid +property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11NO8PR2" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "256.127" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.02223" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](COP([O-])(=O)OCC(CO[*])O[*])C([O-])=O" xsd:string + [Term] id: CHEBI:7823 name: oxazepam @@ -167953,6 +169553,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "1203.47670" xsd:strin property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1202.74993" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" xsd:string +[Term] +id: CHEBI:83139 +name: long-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 long-chain fatty acyl-CoA; major species at pH 7.3." [] +subset: 3_STAR +synonym: "a long-chain fatty acyl-CoA" RELATED [UniProt] +xref: MetaCyc:Long-Chain-Acyl-CoAs {source="SUBMITTER"} +is_a: CHEBI:77636 ! fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:33184 ! long-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 "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:83146 name: Daphnia tenebrosa metabolite @@ -172836,6 +174452,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "342.22000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "341.06978" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl" xsd:string +[Term] +id: CHEBI:84948 +name: 11,12-saturated fatty acyl-CoA(4-) +namespace: chebi_ontology +def: "Any fatty acyl-CoA(4-) in which the 11-12 bond of the fatty acyl group is saturated. This is needed for a reaction together with CHEBI:84947" [] +subset: 3_STAR +synonym: "an 11,12-saturated fatty acyl-CoA" RELATED [UniProt] +xref: PMID:10563812 {source="SUBMITTER"} +xref: PMID:2295634 {source="SUBMITTER"} +is_a: CHEBI:77636 ! fatty acyl-CoA(4-) +relationship: is_conjugate_base_of CHEBI:85348 ! 11,12-saturated fatty acyl-CoA +property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H53N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "944.799" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "944.24315" 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)CCCCCCCCCCC[*]" xsd:string + [Term] id: CHEBI:84973 name: oleoyl-sn-glycero-3-phosphate(2-) @@ -173478,6 +175111,60 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "88.085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.03985" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCNC([*])=O" xsd:string +[Term] +id: CHEBI:85282 +name: N-(monounsaturated fatty acyl)ethanolamine +namespace: chebi_ontology +def: "An N-acylethanolamine resulting from the formal condensation of the carboxy group of any monounsaturated fatty acid with the amino group of ethanolamine." [] +subset: 3_STAR +synonym: "monounsaturated fatty acid 2-hydroxyethylamide" RELATED [ChEBI] +synonym: "monounsaturated fatty acid 2-hydroxyethylamides" RELATED [ChEBI] +synonym: "monounsaturated fatty acyl ethanolamide" RELATED [ChEBI] +synonym: "N-monounsaturated fatty acyl-ethanolamine" RELATED [ChEBI] +is_a: CHEBI:167098 ! N-(fatty acyl)-ethanolamine +is_a: CHEBI:52640 ! N-acylethanolamine +relationship: has_functional_parent CHEBI:25413 ! monounsaturated fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "88.085" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.03985" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCNC([*])=O" xsd:string + +[Term] +id: CHEBI:85283 +name: N-(saturated fatty acyl)ethanolamine +namespace: chebi_ontology +def: "Any N-acylethanolamine in which the acyl group is derived from a saturated fatty acid." [] +subset: 3_STAR +synonym: "N-(2-hydroxyethyl) saturated fatty amide" RELATED [ChEBI] +synonym: "N-(2-hydroxyethyl) saturated fatty amides" RELATED [ChEBI] +synonym: "N-(saturated fatty acyl)ethanolamines" RELATED [ChEBI] +synonym: "N-saturated fatty acyl-ethanolamine" RELATED [ChEBI] +synonym: "N-saturated fatty acyl-ethanolamines" RELATED [ChEBI] +is_a: CHEBI:140325 ! secondary carboxamide +is_a: CHEBI:167098 ! N-(fatty acyl)-ethanolamine +is_a: CHEBI:52640 ! N-acylethanolamine +relationship: has_functional_parent CHEBI:26607 ! saturated fatty acid +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2R" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "88.085" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.03985" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCNC([*])=O" xsd:string + +[Term] +id: CHEBI:85348 +name: 11,12-saturated fatty acyl-CoA +namespace: chebi_ontology +def: "Any fatty acyl-CoA in which the 11-12 bond of the fatty acyl group is saturated." [] +subset: 3_STAR +is_a: CHEBI:37554 ! fatty acyl-CoA +relationship: is_conjugate_acid_of CHEBI:84948 ! 11,12-saturated fatty acyl-CoA(4-) +property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H57N7O17P3SR" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/mass "948.831" xsd:string +property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "948.27445" 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)CCCCCCCCCCC[*]" xsd:string + [Term] id: CHEBI:85425 name: glycine transporter inhibitor diff --git a/chebi_slim.owl b/chebi_slim.owl index c25c957..061cc2a 100644 --- a/chebi_slim.owl +++ b/chebi_slim.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2023-05-10") + +Annotation(owl:versionInfo "2023-06-16") Declaration(Class()) Declaration(Class()) @@ -81,6 +81,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -99,9 +101,12 @@ 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()) @@ -214,6 +219,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -272,6 +279,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -344,6 +352,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -365,6 +374,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -382,6 +392,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -631,8 +642,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -722,6 +735,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -887,6 +901,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -948,6 +963,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -999,9 +1015,12 @@ 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()) @@ -1018,10 +1037,16 @@ 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()) @@ -1031,6 +1056,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1082,7 +1108,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1409,6 +1438,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1494,6 +1524,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1644,6 +1675,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2219,6 +2251,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2229,6 +2262,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2603,8 +2637,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -2781,6 +2818,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3417,6 +3455,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -3936,6 +3975,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4012,6 +4052,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4248,7 +4289,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4572,6 +4617,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -4594,6 +4640,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5273,9 +5320,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5445,6 +5494,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5452,11 +5502,13 @@ 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()) @@ -5469,6 +5521,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5736,6 +5789,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5824,6 +5878,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6016,6 +6071,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6220,6 +6276,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6401,9 +6458,11 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6476,6 +6535,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6502,9 +6563,12 @@ 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()) @@ -6546,6 +6610,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6570,6 +6636,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6596,6 +6663,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6885,6 +6953,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6937,7 +7006,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -6960,6 +7031,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7257,6 +7330,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7491,6 +7565,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -7519,6 +7594,9 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -10185,6 +10263,48 @@ AnnotationAssertion(rdfs:label "1- SubClassOf( ) SubClassOf( ) +# Class: (fatty acid-taurine conjugate(1-)) + +AnnotationAssertion( "An organosulfonate oxoanion obtained by deprotonation of the sulfonate group of any fatty acid-taurine conjugate; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C3H5NO4SR") +AnnotationAssertion( "151.142") +AnnotationAssertion( "150.99393") +AnnotationAssertion( "*C(NCCS([O-])(=O)=O)=O") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17116739") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "an N-fatty acyl-taurine") +AnnotationAssertion(Annotation( "ChEBI") "fatty acid-taurine conjugate anion") +AnnotationAssertion( "CHEBI:132040") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid-taurine conjugate(1-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (N-stearoyltaurine(1-)) + +AnnotationAssertion( "A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C20H40NO4S") +AnnotationAssertion( "InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-1") +AnnotationAssertion( "LMIJIHJZVURGQK-UHFFFAOYSA-M") +AnnotationAssertion( "390.603") +AnnotationAssertion( "390.26835") +AnnotationAssertion( "C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17116739") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(octadecanoylamino)ethane-1-sulfonate") +AnnotationAssertion(Annotation( "ChEBI") "N-stearoyltaurine(1-)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "N-octadecanoyl-taurine") +AnnotationAssertion(Annotation( "SUBMITTER") "N-octadecanoyl-taurine(1-)") +AnnotationAssertion(Annotation( "ChEBI") "N-octadecanoyltaurine(1-)") +AnnotationAssertion( "CHEBI:132047") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-stearoyltaurine(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (thifensulfuron) AnnotationAssertion( "An N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds.") @@ -10531,6 +10651,52 @@ AnnotationAssertion( "perfluorohexanesulfonic acid") SubClassOf( ) +# Class: (fatty acid-taurine conjugate) + +AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of any fatty acid with the amino group of taurine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6NO4SR") +AnnotationAssertion( "152.150") +AnnotationAssertion( "152.00175") +AnnotationAssertion( "*C(NCCS(O)(=O)=O)=O") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17116739") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-fatty acyl-taurine") +AnnotationAssertion( "CHEBI:132474") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid-taurine conjugate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (N-stearoyltaurine) + +AnnotationAssertion( "A fatty acid-taurine conjugate derived from stearic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H41NO4S") +AnnotationAssertion( "InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)") +AnnotationAssertion( "LMIJIHJZVURGQK-UHFFFAOYSA-N") +AnnotationAssertion( "391.611") +AnnotationAssertion( "391.27563") +AnnotationAssertion( "C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08020078") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:17116739") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(octadecanoylamino)ethane-1-sulfonic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-octadecanoyl-taurine") +AnnotationAssertion(Annotation( "ChEBI") "N-octadecanoyltaurine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "N-stearoyl taurine") +AnnotationAssertion(Annotation( "ChEBI") "N-stearoyl-taurine") +AnnotationAssertion( "CHEBI:132479") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-stearoyltaurine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (anilide) AnnotationAssertion( "Any aromatic amide obtained by acylation of aniline.") @@ -10587,6 +10753,24 @@ AnnotationAssertion(rdfs:label "N( SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (fatty acid 20:1) + +AnnotationAssertion( "Any monounsaturated fatty acid containing 20 carbons and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H38O2") +AnnotationAssertion( "310.51450") +AnnotationAssertion( "310.28718") +AnnotationAssertion( "C(=O)(O)*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "FA 20:1") +AnnotationAssertion(Annotation( "ChEBI") "FA(20:1)") +AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 20:1") +AnnotationAssertion( "CHEBI:132538") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty acid 20:1") +SubClassOf( ) +SubClassOf( ) + # Class: (fatty acid 20:4) AnnotationAssertion( "Any polyunsaturated fatty acid containing 20 carbons and 4 double bonds.") @@ -12833,6 +13017,40 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C26H39F3O2") +AnnotationAssertion( "InChI=1S/C26H39F3O2/c1-17-9-12-21(30)16-20(17)11-10-19-7-5-15-25(3)22(13-14-23(19)25)18(2)6-4-8-24(31)26(27,28)29/h10-11,18,21-24,30-31H,1,4-9,12-16H2,2-3H3/b19-10+,20-11-/t18-,21+,22-,23+,24?,25-/m1/s1") +AnnotationAssertion( "QZGLVEKNRHZOIB-PXKDVQFDSA-N") +AnnotationAssertion( "440.583") +AnnotationAssertion( "440.29021") +AnnotationAssertion( "C1C[C@@H](C/C(=C/C=C/2\\CCC[C@]3([C@]2(CC[C@]3([H])[C@](CCCC(C(F)(F)F)O)([H])C)[H])C)/C1=C)O") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03020024") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "LIPID_MAPS") "26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol") +AnnotationAssertion(Annotation( "LIPID_MAPS") "26,26,26-trifluoro-25-hydroxy-27-norvitamin D3") +AnnotationAssertion( "CHEBI:137137") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol") +SubClassOf( ) + +# Class: (1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C43H70O4") +AnnotationAssertion( "InChI=1S/C43H70O4/c44-26-30(46-23-11-7-2-1-4-8-12-28-15-17-35-37(24-28)42-33-21-19-31(33)40(35)42)27-47-39(45)14-10-6-3-5-9-13-29-16-18-36-38(25-29)43-34-22-20-32(34)41(36)43/h28-38,40-44H,1-27H2/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?/m0/s1") +AnnotationAssertion( "VTPPEKJIOCUENB-MXXMPYRZSA-N") +AnnotationAssertion( "651.015") +AnnotationAssertion( "650.52741") +AnnotationAssertion( "OC[C@](COC(CCCCCCCC1CCC2C(C1)C3C2C4C3CC4)=O)([H])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGL02070009") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:137149") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol") +SubClassOf( ) + # Class: (acetylsalicylate) AnnotationAssertion( "A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group.") @@ -14028,6 +14246,19 @@ AnnotationAssertion( "EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor") SubClassOf( ) +# Class: (monounsaturated fatty acyl-CoA) + +AnnotationAssertion( "Any unsaturated fatty acyl-CoA in which the fatty acyl chain contains one carbon-carbon double bond.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17277381") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:3382682") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acyl-Coenzyme A") +AnnotationAssertion( "CHEBI:139575") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "monounsaturated fatty acyl-CoA") +SubClassOf( ) + # Class: (alpha-hydroxy ketone) AnnotationAssertion( "An alpha-oxyketone that has a hydroxy group as the alpha-oxy moiety.") @@ -14601,6 +14832,7 @@ AnnotationAssertion(rdfs:label "di SubClassOf( ) SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-malathion) @@ -15345,6 +15577,25 @@ AnnotationAssertion( "organometalloidal compound") SubClassOf( ) +# Class: (primary fatty amide) + +AnnotationAssertion( "A primary carboxamide RC(=O)NH2 resultng from the formal condensation of the carboxy group of a fatty acid with ammonia.") +AnnotationAssertion( "0") +AnnotationAssertion( "CH2NOR") +AnnotationAssertion( "44.033") +AnnotationAssertion( "44.01364") +AnnotationAssertion( "N(C(*)=O)([H])[H]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a fatty acylamide") +AnnotationAssertion(Annotation( "ChEBI") "primary fatty amides") +AnnotationAssertion(Annotation( "ChEBI") "primary fatty carboxamide") +AnnotationAssertion(Annotation( "ChEBI") "primary fatty carboxamides") +AnnotationAssertion( "CHEBI:143129") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "primary fatty amide") +SubClassOf( ) +SubClassOf( ) + # Class: (D-glucose 6-phosphate) AnnotationAssertion( "A D-glucose monophosphate in which the phosphate group is attached to position 6.") @@ -15757,6 +16008,39 @@ AnnotationAssertion( "antispermatogenic agent") SubClassOf( ) +# Class: (campesterol 3-beta-D-glucoside) + +AnnotationAssertion( "A sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches.") +AnnotationAssertion( "0") +AnnotationAssertion( "C34H58O6") +AnnotationAssertion( "InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-/m1/s1") +AnnotationAssertion( "FWNZEKQVBDXWKA-NYENXMMQSA-N") +AnnotationAssertion( "562.832") +AnnotationAssertion( "562.42334") +AnnotationAssertion( "[C@@]12([C@@]([C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)CC3)=CC1)C)(CC[C@@]5(C)[C@@]2([H])CC[C@@]5([C@@H](CC[C@H](C(C)C)C)C)[H])[H])[H]") +AnnotationAssertion(Annotation( "FooDB") "CAS:32214-82-7") +AnnotationAssertion( "FooDB:FDB021715") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01031126") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23463370") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25575593") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26643965") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:28649260") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(24R)-ergost-5-en-3beta-yl beta-D-glucopyranoside") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "LIPID_MAPS") "(3beta)-campest-5-en-3-yl D-glucopyranoside") +AnnotationAssertion(Annotation( "ChEBI") "3-O-(beta-D-glucopyranosyl)-campest-5-en-3beta-ol") +AnnotationAssertion(Annotation( "LIPID_MAPS") "campest-5-en-3beta-yl D-glucopyranoside") +AnnotationAssertion(Annotation( "ChEBI") "campesterol beta-D-glucoside") +AnnotationAssertion(Annotation( "UniProt") "campesteryl 3-beta-D-glucoside") +AnnotationAssertion(Annotation( "ChEBI") "campesteryl beta-D-glucoside") +AnnotationAssertion(Annotation( "ChEBI") "campesteryl glucoside") +AnnotationAssertion( "CHEBI:145072") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "campesterol 3-beta-D-glucoside") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-diclofop) AnnotationAssertion( "A 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop.") @@ -16103,6 +16387,38 @@ AnnotationAssertion( "antiatherosclerotic agent") SubClassOf( ) +# Class: (palmitoleamide) + +AnnotationAssertion( "A primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia.") +AnnotationAssertion( "0") +AnnotationAssertion( "C16H31NO") +AnnotationAssertion( "InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H2,17,18)/b8-7-") +AnnotationAssertion( "YRPQTVNCCVPGFA-FPLPWBNLSA-N") +AnnotationAssertion( "253.430") +AnnotationAssertion( "253.24056") +AnnotationAssertion( "C(CCCCCCC/C=C\\CCCCCC)(=O)N") +AnnotationAssertion(Annotation( "ChEBI") "CAS:106010-22-4") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08010010") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:11128635") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22095832") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25693860") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25856314") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26044516") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29627605") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-hexadec-9-enamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(9Z)-9-hexadecenamide") +AnnotationAssertion(Annotation( "UniProt") "(9Z)-hexadecenamide") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-9-hexadecenamide") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-hexadec-9-enamide") +AnnotationAssertion( "CHEBI:146162") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoleamide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (levomethorphan) AnnotationAssertion( "A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance.") @@ -27015,6 +27331,24 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-O-alpha-D-Glucopyranosyl-1,2-nonadecandiol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C25H50O7") +AnnotationAssertion( "InChI=1S/C25H50O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)19-31-25-24(30)23(29)22(28)21(18-26)32-25/h20-30H,2-19H2,1H3/t20?,21?,22-,23?,24+,25+/m1/s1") +AnnotationAssertion( "JTORERGMBRHZTA-XRZJDDJOSA-N") +AnnotationAssertion( "462.668") +AnnotationAssertion( "462.35565") +AnnotationAssertion( "O1C([C@@H](O)C(O)[C@H](O)[C@H]1OCC(O)CCCCCCCCCCCCCCCCC)CO") +AnnotationAssertion( "Chemspider:24822115") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA13010006") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(3S,5S,6S)-2-(hydroxymethyl)-6-(2-hydroxynonadecoxy)oxane-3,4,5-triol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:165498") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-O-alpha-D-Glucopyranosyl-1,2-nonadecandiol") +SubClassOf( ) + # Class: (alpha,alpha-trehalose) AnnotationAssertion( "A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon.") @@ -27104,6 +27438,25 @@ AnnotationAssertion(rdfs:label "eth SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (Margaroyl-EA) + +AnnotationAssertion( "0") +AnnotationAssertion( "C19H39NO2") +AnnotationAssertion( "InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)") +AnnotationAssertion( "GCCFMSAXQJECNH-UHFFFAOYSA-N") +AnnotationAssertion( "313.526") +AnnotationAssertion( "313.29808") +AnnotationAssertion( "O=C(NCCO)CCCCCCCCCCCCCCCC") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53832-59-0") +AnnotationAssertion( "Chemspider:21467441") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08040049") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "N-(2-hydroxyethyl)heptadecanamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:165587") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Margaroyl-EA") +SubClassOf( ) + # Class: (sphinganine) AnnotationAssertion( "A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration.") @@ -30940,6 +31293,24 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate) + +AnnotationAssertion( "0") +AnnotationAssertion( "C34H65NO5S") +AnnotationAssertion( "InChI=1S/C34H65NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26-29,32-33,36H,3-25,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b28-26+,29-27+/t32-,33+/m0/s1") +AnnotationAssertion( "FPTGOQRFJXQGQS-SAWZVONUSA-N") +AnnotationAssertion( "599.960") +AnnotationAssertion( "599.45835") +AnnotationAssertion( "S(O)(=O)(=O)C[C@H](NC(=O)C\\C=C\\CCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC") +AnnotationAssertion( "Chemspider:24823203") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP00000003") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(E,2R,3R)-2-[[(E)-hexadec-3-enoyl]amino]-3-hydroxyoctadec-4-ene-1-sulonic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:169570") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-(3E-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate") +SubClassOf( ) + # Class: (beta-alanine) AnnotationAssertion( "A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position.") @@ -38376,6 +38747,24 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((4E,8E,10E-d18:3)sphingosine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C18H33NO2") +AnnotationAssertion( "InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h8-11,14-15,17-18,20-21H,2-7,12-13,16,19H2,1H3/b9-8+,11-10+,15-14+/t17-,18+/m0/s1") +AnnotationAssertion( "PZVYDNWEQXJZPQ-IYAOGOEGSA-N") +AnnotationAssertion( "295.467") +AnnotationAssertion( "295.25113") +AnnotationAssertion( "O[C@@H]([C@@H](N)CO)/C=C/CC\\C=C\\C=C\\CCCCCCC") +AnnotationAssertion( "Chemspider:24823212") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP01080013") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(2S,3R,4E,8E,10E)-2-aminooctadeca-4,8,10-triene-1,3-diol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:177104") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(4E,8E,10E-d18:3)sphingosine") +SubClassOf( ) + # 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.") @@ -41040,6 +41429,24 @@ AnnotationAssertion( "lipid") SubClassOf( ) +# Class: (PS(O-20:0/22:4(7Z,10Z,13Z,16Z))) + +AnnotationAssertion( "0") +AnnotationAssertion( "C48H88NO9P") +AnnotationAssertion( "InChI=1S/C48H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,24-23-,30-28-/t45-,46+/m1/s1") +AnnotationAssertion( "QDCLIEMDHNMIGJ-NUZBEXIASA-N") +AnnotationAssertion( "854.204") +AnnotationAssertion( "853.61967") +AnnotationAssertion( "P(OC[C@H](OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP03020068") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:180636") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "PS(O-20:0/22:4(7Z,10Z,13Z,16Z))") +SubClassOf( ) +SubClassOf( ) + # Class: (dTDP) AnnotationAssertion( "A thymidine phosphate having a diphosphate group at the 5'-position.") @@ -43114,6 +43521,25 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (lysophosphatidylserine 18:1) + +AnnotationAssertion( "A lysophosphatidylserine in which the remaining acyl group (position not specified) contains 18 carbons and 1 double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C24H46NO9P") +AnnotationAssertion( "523.598") +AnnotationAssertion( "523.29102") +AnnotationAssertion( "O(P(OC[C@@H](C(=O)O)N)(=O)O)C[C@@H](CO*)O*") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "LPS 18:1") +AnnotationAssertion(Annotation( "SUBMITTER") "LPS(18:1)") +AnnotationAssertion(Annotation( "SUBMITTER") "Lyso-PS(18:1)") +AnnotationAssertion(Annotation( "SUBMITTER") "lysophosphatidylserine(18:1)") +AnnotationAssertion( "CHEBI:183255") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylserine 18:1") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-thyroxine) AnnotationAssertion( "The L-enantiomer of thyroxine.") @@ -43266,6 +43692,38 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (methyl-branched fatty acyl-CoA(4-)) + +AnnotationAssertion( "A branched-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any methyl-branched-chain fatty acyl-CoA; major species at pH 7.3.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "methyl-FA-CoA(4-)") +AnnotationAssertion(Annotation( "ChEBI") "methyl-FA-coenzyme A(4-)") +AnnotationAssertion(Annotation( "ChEBI") "methyl-branched fatty acyl-coenzyme A(4-)") +AnnotationAssertion(Annotation( "ChEBI") "methyl-fatty acyl-CoA(4-)") +AnnotationAssertion(Annotation( "ChEBI") "methyl-substituted fatty acyl-CoA(4-)") +AnnotationAssertion(Annotation( "ChEBI") "methyl-substituted fatty acyl-coenzyme A(4-)") +AnnotationAssertion(Annotation( "ChEBI") "methylacyl-CoAs(4-)") +AnnotationAssertion( "CHEBI:183508") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "methyl-branched fatty acyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (branched-chain fatty acyl-CoA(4-)) + +AnnotationAssertion( "A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any branched-chain fatty acyl-CoA; major species at pH 7.3.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain FA-CoA(4-)") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain FA-coenzyme A(4-)") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acyl-CoAs(4-)") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acyl-coenzyme A(4-)") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acyl-coenzyme As(4-)") +AnnotationAssertion( "CHEBI:183509") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "branched-chain fatty acyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: ((R)-noradrenaline) AnnotationAssertion( "The R-enantiomer of noradrenaline.") @@ -44076,6 +44534,24 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (PC(19:3(10Z,13Z,16Z)/0:0)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C27H50NO7P") +AnnotationAssertion( "InChI=1S/C27H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h6-7,9-10,12-13,26,29H,5,8,11,14-25H2,1-4H3/b7-6-,10-9-,13-12-/t26-/m1/s1") +AnnotationAssertion( "YWILQZMMAROEQS-MQIAJVHNSA-N") +AnnotationAssertion( "531.671") +AnnotationAssertion( "531.33249") +AnnotationAssertion( "P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CC)([O-])=O") +AnnotationAssertion( "Chemspider:24823001") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP01050003") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(2R)-2-hydroxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:184217") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "PC(19:3(10Z,13Z,16Z)/0:0)") +SubClassOf( ) + # Class: (streptidine(2+)) AnnotationAssertion( "A guanidinium ion obtained by protonation of both guanidino groups of streptidine; major species at pH 7.3.") @@ -44115,6 +44591,62 @@ AnnotationAssertion(rdfs:label "ba SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (PS(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))) + +AnnotationAssertion( "0") +AnnotationAssertion( "C48H84NO9P") +AnnotationAssertion( "InChI=1S/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t45-,46+/m1/s1") +AnnotationAssertion( "IMPNVTNIOWYGKT-GJYKSQESSA-N") +AnnotationAssertion( "850.172") +AnnotationAssertion( "849.58837") +AnnotationAssertion( "P(OC[C@H](OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O") +AnnotationAssertion( "Chemspider:113376658") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP03020093") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:185095") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "PS(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))") +SubClassOf( ) +SubClassOf( ) + +# Class: (5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C19H30O6") +AnnotationAssertion( "InChI=1S/C19H30O6/c1-2-3-4-5-6-7-10-15-16(18-13-17(15)24-25-18)12-14(23-22)9-8-11-19(20)21/h6-7,12,14-15,17-18,22H,2-5,8-11,13H2,1H3,(H,20,21)/b7-6+,16-12-") +AnnotationAssertion( "RMDWPORTSLRMPB-SDHWVOLWSA-N") +AnnotationAssertion( "354.443") +AnnotationAssertion( "354.20424") +AnnotationAssertion( "O1OC\\2CC1C(/C2=C/C(OO)CCCC(O)=O)C/C=C/CCCCC") +AnnotationAssertion( "Chemspider:4445995") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01040028") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(6Z)-5-hydroperoxy-6-[6-[(E)-oct-2-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-ylidene]hexanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:185277") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid") +SubClassOf( ) + +# Class: (Sphingofungin B) + +AnnotationAssertion( "0") +AnnotationAssertion( "C20H39NO6") +AnnotationAssertion( "InChI=1S/C20H39NO6/c1-2-3-4-9-12-15(22)13-10-7-5-6-8-11-14-16(23)18(24)19(25)17(21)20(26)27/h11,14-19,22-25H,2-10,12-13,21H2,1H3,(H,26,27)/b14-11+/t15-,16+,17+,18-,19-/m1/s1") +AnnotationAssertion( "UAPFYKYEEDCCTL-MXSQXUFFSA-N") +AnnotationAssertion( "389.533") +AnnotationAssertion( "389.27774") +AnnotationAssertion( "O[C@@H](CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](N)C(O)=O)CCCCCC") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121025-45-4") +AnnotationAssertion( "Chemspider:4943512") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP01080062") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(E,2S,3R,4R,5S,14R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:185613") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Sphingofungin B") +SubClassOf( ) + # Class: ((E)-1,3-dichloropropene) AnnotationAssertion( "A 1,3-dichloropropene with a (E)-configuration.") @@ -44157,6 +44689,24 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-linolenoyl glutamine) + +AnnotationAssertion( "0") +AnnotationAssertion( "C23H38N2O4") +AnnotationAssertion( "InChI=1S/C23H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1") +AnnotationAssertion( "FEFAAEYMDHYUFL-IWFQAGGASA-N") +AnnotationAssertion( "406.567") +AnnotationAssertion( "406.28316") +AnnotationAssertion( "O=C(N[C@@H](CCC(=O)N)C(O)=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC") +AnnotationAssertion( "Chemspider:20128289") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08020213") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:186604") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-linolenoyl glutamine") +SubClassOf( ) + # Class: (nicotine) AnnotationAssertion( "A racemate composed of equimolar amounts of (R)- and (S)-nicotine.") @@ -44267,6 +44817,24 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (Ipurolic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C14H28O4") +AnnotationAssertion( "InChI=1S/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)") +AnnotationAssertion( "AVKYODWULTZQPQ-UHFFFAOYSA-N") +AnnotationAssertion( "260.374") +AnnotationAssertion( "260.19876") +AnnotationAssertion( "OC(CCCCCCCC(O)CC(O)=O)CCC") +AnnotationAssertion( "Chemspider:4446050") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050081") +AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "3,11-dihydroxytetradecanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:187431") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "Ipurolic acid") +SubClassOf( ) + # Class: (benzamidine(1+)) AnnotationAssertion( "A carboxamidinium ion obtained by protonation of the amidino group of benzamidine. Major species at pH 7.3.") @@ -44434,6 +45002,24 @@ AnnotationAssertion( "1,2-dichloroethene") SubClassOf( ) +# Class: (C28-steroid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C28H50") +AnnotationAssertion( "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3") +AnnotationAssertion( "WAAWMJYYKITCGF-UHFFFAOYSA-N") +AnnotationAssertion( "386.708") +AnnotationAssertion( "386.39125") +AnnotationAssertion( "C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)C)C)C)C4(C(CC3)CCCC4)C") +AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:C28-Steroids") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16460510") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a C28-steroid") +AnnotationAssertion( "CHEBI:188921") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "C28-steroid") +SubClassOf( ) + # Class: (1,3-dichloropropene) AnnotationAssertion( "A chloropropene with two chloro substituents at positions 1 and 3 respectively..") @@ -45406,6 +45992,67 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (diethyl 2-sulfanylbutanedioate) + +AnnotationAssertion( "A diester resulting from the formal condensation of the carboxy groups of thiomalic acid with ethanol. It is a metabolite of the insecticide malathion.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H14O4S") +AnnotationAssertion( "InChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3") +AnnotationAssertion( "KLXFSKITMRWDPM-UHFFFAOYSA-N") +AnnotationAssertion( "206.260") +AnnotationAssertion( "206.06128") +AnnotationAssertion( "CCOC(=O)CC(S)C(=O)OCC") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND93002823") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:23060-14-2") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18227961") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:219925") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28013137") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29415099") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34060111") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6430230") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6612736") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1779749") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diethyl 2-sulfanylbutanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1,4-diethyl 2-sulfanylbutanedioate") +AnnotationAssertion(Annotation( "ChEBI") "2-mercaptosuccinic acid diethyl ester") +AnnotationAssertion(Annotation( "ChEBI") "FEMA 4972") +AnnotationAssertion(Annotation( "IUPAC") "diethyl 2-mercaptobutanedioate") +AnnotationAssertion(Annotation( "ChEBI") "diethyl 2-mercaptosuccinate") +AnnotationAssertion(Annotation( "ChEBI") "diethyl mercaptosuccinate") +AnnotationAssertion(Annotation( "ChEBI") "mercaptosuccinic acid diethyl ester") +AnnotationAssertion( "CHEBI:195233") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "diethyl 2-sulfanylbutanedioate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (alkenylbenzene) + +AnnotationAssertion( "A member of the class of benzenes that is benzene substituted with one or more alkenyl groups. It is a group of naturally occurring compounds that are synthesized as secondary metabolites in various plants, including nutmeg and basil.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20863818") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28580843") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29913232") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32283503") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34071244") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34574258") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34861381") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35011249") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35804802") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36863505") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "alkenyl benzene") +AnnotationAssertion(Annotation( "ChEBI") "alkenyl benzenes") +AnnotationAssertion(Annotation( "ChEBI") "alkenylbenzenes") +AnnotationAssertion( "CHEBI:195237") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "alkenylbenzene") +SubClassOf( ) +SubClassOf( ) + # Class: (2-deoxyribose phosphate) AnnotationAssertion( "A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose.") @@ -45419,6 +46066,20 @@ AnnotationAssertion( "2-deoxyribose phosphate") SubClassOf( ) +# Class: (2-enoyl-CoA) + +AnnotationAssertion( "An unsaturated fatty acyl-CoA in which the S-acyl group contains a double bond between positions 2 and 3.") +AnnotationAssertion( "KEGG:C00605") +AnnotationAssertion( "MetaCyc:D2-ENOYL-COA") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-dehydroacyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "2,3-dehydroacyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "2-enoyl-CoAs") +AnnotationAssertion( "CHEBI:19573") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2-enoyl-CoA") +SubClassOf( ) + # Class: (2-fluoroethyl methanesulfonate) AnnotationAssertion( "chebi_ontology") @@ -50328,6 +50989,30 @@ AnnotationAssertion(rdfs:label "ico SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (icosenoic acid) + +AnnotationAssertion( "An icosanoid comprising icosanoic acid having one C=C bond at any position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H38O2") +AnnotationAssertion( "310.515") +AnnotationAssertion( "310.28718") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10478934") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6035971") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "20:1") +AnnotationAssertion(Annotation( "ChEBI") "C20:1") +AnnotationAssertion(Annotation( "ChEBI") "eicosenoic acids") +AnnotationAssertion(Annotation( "ChEBI") "iconsenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "icosenoic acids") +AnnotationAssertion( "CHEBI:23902") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "icosenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (monoatomic anion) AnnotationAssertion( "chebi_ontology") @@ -51508,6 +52193,35 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (hexadecenoic acid) + +AnnotationAssertion( "A C16 straight-chain monounsaturated fatty acid having one C=C double bond.") +AnnotationAssertion( "0") +AnnotationAssertion( "C16H30O2") +AnnotationAssertion( "254.409") +AnnotationAssertion( "254.22458") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecenoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "16:1") +AnnotationAssertion(Annotation( "ChEBI") "C16:1") +AnnotationAssertion(Annotation( "ChEBI") "FA 16:1") +AnnotationAssertion(Annotation( "ChEBI") "Hexadecensaeure") +AnnotationAssertion(Annotation( "ChEBI") "Hexadecensaeuren") +AnnotationAssertion(Annotation( "ChEBI") "acide hexadecenoique") +AnnotationAssertion(Annotation( "ChEBI") "acides hexadecenoiques") +AnnotationAssertion(Annotation( "ChEBI") "acido hexadecenoico") +AnnotationAssertion(Annotation( "ChEBI") "acidos hexadecenoicos") +AnnotationAssertion(Annotation( "ChEBI") "hexadecenoic acid 16:1") +AnnotationAssertion( "CHEBI:24548") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexadecenoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1,3,5-trinitro-1,3,5-triazinane) AnnotationAssertion( "An N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives.") @@ -53762,6 +54476,22 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (methyl-branched fatty acyl-CoA) + +AnnotationAssertion( "A branched-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any methyl-branched fatty acid.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "methyl-FA-CoA") +AnnotationAssertion(Annotation( "ChEBI") "methyl-FA-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "methyl-branched fatty acyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "methyl-fatty acyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "methyl-substituted fatty acyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "methyl-substituted fatty acyl-coenzyme A") +AnnotationAssertion( "CHEBI:25271") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "methyl-branched fatty acyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (methyladenosine) AnnotationAssertion( "chebi_ontology") @@ -67297,6 +68027,36 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (campesterol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C28H48O") +AnnotationAssertion( "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1") +AnnotationAssertion( "SGNBVLSWZMBQTH-PODYLUTMSA-N") +AnnotationAssertion( "400.68012") +AnnotationAssertion( "400.37052") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C") +AnnotationAssertion( "CHEBI:22994") +AnnotationAssertion( "CHEBI:3342") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:474-62-4") +AnnotationAssertion( "KEGG:C01789") +AnnotationAssertion( "KNApSAcK:C00003647") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01030097") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Campesterol") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "campest-5-en-3beta-ol") +AnnotationAssertion(Annotation( "UniProt") "campesterol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "IUPAC") "(24R)ergost-5-en-3beta-ol") +AnnotationAssertion( "CHEBI:28623") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "campesterol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (1H-indol-3-amine) AnnotationAssertion( "0") @@ -67638,6 +68398,62 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (palmitoleic acid) + +AnnotationAssertion( "A hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration.") +AnnotationAssertion( "0") +AnnotationAssertion( "C16H30O2") +AnnotationAssertion( "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-") +AnnotationAssertion( "SECPZKHBENQXJG-FPLPWBNLSA-N") +AnnotationAssertion( "254.409") +AnnotationAssertion( "254.22458") +AnnotationAssertion( "C(CCCCCCC/C=C\\CCCCCC)(=O)O") +AnnotationAssertion( "CHEBI:25836") +AnnotationAssertion( "CHEBI:44696") +AnnotationAssertion( "CHEBI:7897") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725389") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:373-49-9") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:373-49-9") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:373-49-9") +AnnotationAssertion( "DrugBank:DB04257") +AnnotationAssertion( "HMDB:HMDB0003229") +AnnotationAssertion( "KEGG:C08362") +AnnotationAssertion( "KNApSAcK:C00001234") +AnnotationAssertion( "KNApSAcK:C00029354") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030056") +AnnotationAssertion( "PDBeChem:PAM") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19761868") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24362891") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725389") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-hexadec-9-enoic acid") +AnnotationAssertion(Annotation( "PDBeChem") "PALMITOLEIC ACID") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Palmitoleic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(9Z)-Hexadecenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-9-hexadecenoic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-hexadec-9-enoic acid") +AnnotationAssertion(Annotation( "ChEBI") "16:1Delta9") +AnnotationAssertion(Annotation( "ChEBI") "9-cis-hexadecenoic acid") +AnnotationAssertion(Annotation( "HMDB") "Oleopalmitic acid") +AnnotationAssertion(Annotation( "HMDB") "Zoomeric acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "cis-9-Hexadecenoic acid") +AnnotationAssertion(Annotation( "HMDB") "cis-9-Palmitoleic acid") +AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(9)-hexadecenoic acid") +AnnotationAssertion(Annotation( "HMDB") "cis-Palmitoleic acid") +AnnotationAssertion(Annotation( "HMDB") "cis-delta-9-Hexadecenoic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "palmitolinoleic acid") +AnnotationAssertion(Annotation( "EuroFIR") "zoomaric acid") +AnnotationAssertion( "CHEBI:28716") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoleic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2,6-dimethylaniline) AnnotationAssertion( "A primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic).") @@ -80654,6 +81470,38 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (palmitoleate) + +AnnotationAssertion( "A hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C16H29O2") +AnnotationAssertion( "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-") +AnnotationAssertion( "SECPZKHBENQXJG-FPLPWBNLSA-M") +AnnotationAssertion( "253.40026") +AnnotationAssertion( "253.21730") +AnnotationAssertion( "CCCCCC\\C=C/CCCCCCCC([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6394065") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1789543") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6394065") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-hexadec-9-enoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(16:1n7)") +AnnotationAssertion(Annotation( "UniProt") "(9Z)-hexadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-9-hexadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-hexadec-9-enoate") +AnnotationAssertion(Annotation( "ChEBI") "9-cis-hexadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "cis-9-hexadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(9)-hexadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "palmitolinoleate") +AnnotationAssertion(Annotation( "ChEBI") "zoomarate") +AnnotationAssertion( "CHEBI:32372") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palmitoleate") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (arachidonate) AnnotationAssertion( "A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid.") @@ -80708,6 +81556,77 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: ((11Z)-icos-11-enoic acid) + +AnnotationAssertion( "An icosenoic acid having a cis- double bond at position 11.") +AnnotationAssertion( "0") +AnnotationAssertion( "C20H38O2") +AnnotationAssertion( "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-") +AnnotationAssertion( "BITHHVVYSMSWAG-KTKRTIGZSA-N") +AnnotationAssertion( "310.522") +AnnotationAssertion( "310.28718") +AnnotationAssertion( "C(=O)(CCCCCCCCC/C=C\\CCCCCCCC)O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727313") +AnnotationAssertion( "HMDB:HMDB0002231") +AnnotationAssertion( "KEGG:C16526") +AnnotationAssertion( "KNApSAcK:C00035628") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030085") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11929276") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14667942") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16581239") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727313") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(11Z)-icos-11-enoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(11Z)-Eicosenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(11Z)-Icosenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(Z)-Icosa-11-enoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-eicos-11-enoic acid") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-icos-11-enoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11-Eicosenoic acid") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11-Icosenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "20:1") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eicosenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "Z-Delta(11)-Eicosensaeure") +AnnotationAssertion(Annotation( "ChEBI") "cis-11-eicosenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(11)-eicosenoic acid") +AnnotationAssertion(Annotation( "ChEBI") "cis-gondoic acid") +AnnotationAssertion(Annotation( "ChEBI") "gondoic acid") +AnnotationAssertion( "CHEBI:32425") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(11Z)-icos-11-enoic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (gondoate) + +AnnotationAssertion( "A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C20H37O2") +AnnotationAssertion( "InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-") +AnnotationAssertion( "BITHHVVYSMSWAG-KTKRTIGZSA-M") +AnnotationAssertion( "309.50660") +AnnotationAssertion( "309.27990") +AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4449786") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4449786") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(11Z)-icos-11-enoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(11Z)-eicosenoate") +AnnotationAssertion(Annotation( "ChEBI") "(Z)-eicos-11-enoate") +AnnotationAssertion(Annotation( "ChEBI") "11-(cis)-eiconsenoate") +AnnotationAssertion( "CHEBI:32426") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "gondoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (L-alaninate) AnnotationAssertion( "The L-enantiomer of alaninate.") @@ -85187,6 +86106,40 @@ AnnotationAssertion(rdfs:label "ben SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (long-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 long-chain (C13 to C22) fatty acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H35N7O17P3SR") +AnnotationAssertion( "794.53600") +AnnotationAssertion( "794.10230") +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") +AnnotationAssertion( "CHEBI:13649") +AnnotationAssertion( "CHEBI:14530") +AnnotationAssertion( "CHEBI:25073") +AnnotationAssertion( "CHEBI:6523") +AnnotationAssertion( "KEGG:C02843") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10224157") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:14516204") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16357361") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17652214") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19170545") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19679826") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "LCFA-CoA") +AnnotationAssertion(Annotation( "ChEBI") "LCFA-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "LCFA-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "LCFA-coenzyme As") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Long-chain acyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acyl-coenzyme As") +AnnotationAssertion( "CHEBI:33184") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "long-chain fatty acyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (malononitrile) AnnotationAssertion( "A dinitrile that is methane substituted by two cyano groups.") @@ -88078,6 +89031,100 @@ AnnotationAssertion( "ChemIDplus") "CAS:19287-45-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:19287-45-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1295") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10986136") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11421696") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12071731") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12628692") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12914032") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12914046") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15989322") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16509607") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16704232") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16839075") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17497805") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17547390") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17567115") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17637977") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17705356") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17784734") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18376916") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18412427") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18417758") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18433223") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18767778") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18950235") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19051906") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19071917") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19452076") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19851547") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19895024") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20121057") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20358948") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20505864") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20726640") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20735120") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21711029") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21731436") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21913771") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22103719") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22128936") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22455071") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22849108") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23020326") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23047162") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23102377") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23121077") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23642109") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23679618") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24266147") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24960473") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25470299") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25956095") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26271730") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26348981") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26355077") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26413646") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26613145") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26661567") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26910602") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27351464") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27433646") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27806185") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27874128") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28449546") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28544372") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28813588") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29135942") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29471652") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29570609") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29732884") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29861928") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30234995") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30286288") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31140508") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31153207") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31457453") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31821395") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31854408") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31867953") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31878508") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31934757") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31962296") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32630429") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33064477") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33565849") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34015221") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34771875") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35113516") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35539938") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35558318") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36103213") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36210643") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:6894985") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:7796306") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8658516") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8750904") +AnnotationAssertion( "Wikipedia:Diborane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diborane(6)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "B2H6") @@ -98100,6 +99147,24 @@ AnnotationAssertion( "5beta-cholestane") SubClassOf( ) +# Class: (campestane) + +AnnotationAssertion( "0") +AnnotationAssertion( "C28H50") +AnnotationAssertion( "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1") +AnnotationAssertion( "WAAWMJYYKITCGF-SULSJXDKSA-N") +AnnotationAssertion( "386.69660") +AnnotationAssertion( "386.39125") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01030001") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "campestane") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:35518") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "campestane") +SubClassOf( ) +SubClassOf( ) + # Class: (cholane) AnnotationAssertion( "0") @@ -106905,6 +107970,29 @@ AnnotationAssertion( "EC 2.7.7.6 (RNA polymerase) inhibitor") SubClassOf( ) +# Class: (sterol 3-beta-D-glucoside) + +AnnotationAssertion( "Any beta-D-glucoside derived from a sterol.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H41O6R") +AnnotationAssertion( "437.590") +AnnotationAssertion( "437.29031") +AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C") +AnnotationAssertion( "CHEBI:26769") +AnnotationAssertion( "CHEBI:9267") +AnnotationAssertion( "KEGG:C03641") +AnnotationAssertion( "MetaCyc:Sterol-3-beta-D-glucosides") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sterol 3-beta-D-glucoside") +AnnotationAssertion(Annotation( "ChEBI") "sterol 3-beta-D-glucoside") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a sterol 3-beta-D-glucoside") +AnnotationAssertion(Annotation( "ChEBI") "sterol 3-beta-D-glucosides") +AnnotationAssertion( "CHEBI:37424") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sterol 3-beta-D-glucoside") +SubClassOf( ) +SubClassOf( ) + # Class: (folic acids) AnnotationAssertion( "A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid units.") @@ -108543,6 +109631,16 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (dialkylglycerol) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "dialkylglycerols") +AnnotationAssertion( "CHEBI:37812") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "dialkylglycerol") +SubClassOf( ) +SubClassOf( ) + # Class: (p-toluidine) AnnotationAssertion( "An aminotoluene in which the amino substituent is para to the methyl group.") @@ -112720,6 +113818,35 @@ AnnotationAssertion(rdfs:label "ino SubClassOf( ) SubClassOf( ) +# Class: (thiomalic acid) + +AnnotationAssertion( "0") +AnnotationAssertion( "C4H6O4S") +AnnotationAssertion( "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)") +AnnotationAssertion( "NJRXVEJTAYWCQJ-UHFFFAOYSA-N") +AnnotationAssertion( "150.15404") +AnnotationAssertion( "149.99868") +AnnotationAssertion( "OC(=O)CC(S)C(O)=O") +AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1099858") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-49-5") +AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:70-49-5") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:218084") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfanylbutanedioic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "thiomalic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-mercaptosuccinic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-sulfanylsuccinic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "2-thiomalic acid") +AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-mercaptosuccinic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "mercaptosuccinic acid") +AnnotationAssertion(Annotation( "ChemIDplus") "monomercaptosuccinic acid") +AnnotationAssertion( "CHEBI:38705") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "thiomalic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (pediculicide) AnnotationAssertion( "Substance used to treat lice (genus Pediculus) infestation.") @@ -112730,6 +113857,55 @@ AnnotationAssertion( "pediculicide") SubClassOf( ) +# Class: (thiomalate(1-)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C4H5O4S") +AnnotationAssertion( "149.146") +AnnotationAssertion( "148.99085") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:38708") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "thiomalate(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (thiomalate(2-)) + +AnnotationAssertion( "0") +AnnotationAssertion( "C4H4O4S") +AnnotationAssertion( "148.138") +AnnotationAssertion( "147.98303") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:38710") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "thiomalate(2-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (thiomalate(3-)) + +AnnotationAssertion( "-3") +AnnotationAssertion( "C4H3O4S") +AnnotationAssertion( "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3") +AnnotationAssertion( "NJRXVEJTAYWCQJ-UHFFFAOYSA-K") +AnnotationAssertion( "147.13022") +AnnotationAssertion( "146.97685") +AnnotationAssertion( "[O-]C(=O)CC([S-])C([O-])=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4181562") +AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327564") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfidobutanedioate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2-sulfidosuccinate") +AnnotationAssertion( "CHEBI:38715") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "thiomalate(3-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (carboxylic acid dianion) AnnotationAssertion( "Any dianion containing at least one carboxy group.") @@ -120282,6 +121458,51 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (12-aminododecanoic acid) + +AnnotationAssertion( "An omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C12H25NO2") +AnnotationAssertion( "InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)") +AnnotationAssertion( "PBLZLIFKVPJDCO-UHFFFAOYSA-N") +AnnotationAssertion( "215.333") +AnnotationAssertion( "215.18853") +AnnotationAssertion( "C(CCCCCCCCCCC(=O)O)N") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND43939339") +AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND86056176") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:693-57-2") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01100005") +AnnotationAssertion( "PDBeChem:DOA") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15261290") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16750613") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17256367") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17266343") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18685217") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19420719") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21289408") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21382714") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22593719") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22709433") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22917277") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25912724") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26969251") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27107110") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27541724") +AnnotationAssertion( "Patent:JP2006271378") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:907502") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "12-aminododecanoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "12-Aminolauric acid") +AnnotationAssertion(Annotation( "LIPID_MAPS") "12-amino-dodecanoic acid") +AnnotationAssertion(Annotation( "ChEBI") "omega-aminododecanoic acid") +AnnotationAssertion(Annotation( "ChEBI") "omega-aminolauric acid") +AnnotationAssertion( "CHEBI:42025") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "12-aminododecanoic acid") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (idarubicin) AnnotationAssertion( "0") @@ -121159,6 +122380,35 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (25-hydroxycholesterol) + +AnnotationAssertion( "0") +AnnotationAssertion( "C27H46O2") +AnnotationAssertion( "InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1") +AnnotationAssertion( "INBGSXNNRGWLJU-ZHHJOTBYSA-N") +AnnotationAssertion( "402.65294") +AnnotationAssertion( "402.34978") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O") +AnnotationAssertion( "CHEBI:37616") +AnnotationAssertion( "CHEBI:42972") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2140-46-7") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2140-46-7") +AnnotationAssertion( "KEGG:C15519") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01010018") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "25-Hydroxycholesterol") +AnnotationAssertion(Annotation( "UniProt") "25-hydroxycholesterol") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cholest-5-ene-3beta,25-diol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "5-Cholestene-3beta,25-diol") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cholest-5-ene-3beta,25-diol") +AnnotationAssertion( "CHEBI:42977") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "25-hydroxycholesterol") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (S-nitrosoglutathione(2-)) AnnotationAssertion( "A peptide anion obtained by deprotonation of both carboxy groups of S-nitrosoglutathione.") @@ -131860,6 +133110,7 @@ AnnotationAssertion(Annotation( "CHEBI:4917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eugenol") +SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) @@ -137477,6 +138728,40 @@ AnnotationAssertion(rdfs:label "ter SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (trans-2-enoyl-CoA) + +AnnotationAssertion( "An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 2,3-trans-enoic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C24H37N7O17P3SR") +AnnotationAssertion( "820.576") +AnnotationAssertion( "820.11795") +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)\\C=C\\[*]") +AnnotationAssertion( "CHEBI:10704") +AnnotationAssertion( "CHEBI:10706") +AnnotationAssertion( "CHEBI:10709") +AnnotationAssertion( "CHEBI:12857") +AnnotationAssertion( "CHEBI:12859") +AnnotationAssertion( "CHEBI:12862") +AnnotationAssertion( "CHEBI:27042") +AnnotationAssertion( "CHEBI:27043") +AnnotationAssertion( "CHEBI:27046") +AnnotationAssertion( "CHEBI:65104") +AnnotationAssertion( "KEGG:C00658") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-2-Enoyl-CoA") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2,3-trans-enoyl CoA") +AnnotationAssertion(Annotation( "ChEBI") "2,3-trans-enoyl CoAs") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-2,3-Dehydroacyl-CoA") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-2,3-Didehydroacyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "trans-2,3-didehydroacyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "trans-2-enoyl-CoAs") +AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-Didehydroacyl-CoA") +AnnotationAssertion( "CHEBI:50998") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "trans-2-enoyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (flucytosine) AnnotationAssertion( "An organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections.") @@ -137545,6 +138830,26 @@ AnnotationAssertion(rdfs:label "fer SubClassOf( ) SubClassOf( ) +# Class: (unsaturated 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 unsaturated fatty acid.") +AnnotationAssertion( "CHEBI:23589") +AnnotationAssertion( "CHEBI:23917") +AnnotationAssertion( "CHEBI:61913") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:13152086") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "dehydroacyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "dehydroacyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "unsaturated FA-CoA") +AnnotationAssertion(Annotation( "ChEBI") "unsaturated acyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "unsaturated fatty acyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "unsaturated fatty acyl-coenzyme A") +AnnotationAssertion( "CHEBI:51006") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "unsaturated fatty acyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (macrocycle) AnnotationAssertion( "A cyclic compound containing nine or more atoms as part of the cyclic system.") @@ -140474,6 +141779,30 @@ AnnotationAssertion( "alkylglycerol") SubClassOf( ) +# Class: (1-acyl-sn-glycero-3-phosphoserine) + +AnnotationAssertion( "An sn-glycerophosphoserine compound having an acyl substituent at the 1-hydroxy position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C7H13NO9PR") +AnnotationAssertion( "286.15320") +AnnotationAssertion( "286.03279") +AnnotationAssertion( "N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O") +AnnotationAssertion( "CHEBI:52559") +AnnotationAssertion( "CHEBI:52566") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341241") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[(2R)-2-hydroxy-3-(alkanoyloxy)propoxy]hydroxyphosphoryl}-L-serine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-acyl-sn-glycero-3-phosphoserines") +AnnotationAssertion(Annotation( "ChEBI") "L-alpha-lysophosphatidylserine") +AnnotationAssertion(Annotation( "SUBMITTER") "LPS") +AnnotationAssertion(Annotation( "ChEBI") "lysophosphatidylserine") +AnnotationAssertion( "CHEBI:52603") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-acyl-sn-glycero-3-phosphoserine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (inorganic hydroxy compound) AnnotationAssertion( "chebi_ontology") @@ -140641,6 +141970,31 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-O-oleoyl-sn-glycero-3-phosphoserine) + +AnnotationAssertion( "A 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position.") +AnnotationAssertion( "0") +AnnotationAssertion( "C24H46NO9P") +AnnotationAssertion( "InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1") +AnnotationAssertion( "JZWNYZVVZXZRRH-YFKVPUFHSA-N") +AnnotationAssertion( "523.59710") +AnnotationAssertion( "523.29102") +AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O") +AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8177685") +AnnotationAssertion( "HMDB:HMDB0061694") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP03050001") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-[hydroxy({(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl}oxy)phosphoryl]-L-serine") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine") +AnnotationAssertion(Annotation( "ChEBI") "1-oleoyl-sn-glycero-3-phosphoserine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "PS(18:1(9Z)/0:0)") +AnnotationAssertion( "CHEBI:52649") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-O-oleoyl-sn-glycero-3-phosphoserine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (leptomycin) AnnotationAssertion( "A complex, very long chain, polyunsaturated fatty acid whose core structure comprises 8-oxononadeca-2,10,12,16,18-pentaenoic acid having methyl substituents at positions 3, 5, 7, 9, 11 and 15 and a 3,6-dihydropyran-6-one-2-yl group at position 19.") @@ -140774,6 +142128,16 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (O-acyl carbohydrate) + +AnnotationAssertion( "A carbohydrate derivative in which the hydrogen atom of at least one alcoholic hydroxy group of a carbohydrate has been replaced by an acyl substituent.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "O-acyl carbohydrates") +AnnotationAssertion( "CHEBI:52782") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "O-acyl carbohydrate") +SubClassOf( ) + # Class: (gatifloxacin) AnnotationAssertion( "A monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes.") @@ -141060,6 +142424,17 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (oxysterol) + +AnnotationAssertion( "An oxygenated derivative of cholesterol") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "oxysterols") +AnnotationAssertion( "CHEBI:53030") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "oxysterol") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (lysine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of lysine at the amino group or the carboxy group, or from the replacement of any hydrogen of lysine by a heteroatom. The definition normally excludes peptides containing lysine residues.") @@ -142931,6 +144306,8 @@ SubClassOf( "An oxazolidine containing one or more oxo groups.") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "oxazolidinedione") +AnnotationAssertion(Annotation( "ChEBI") "oxazolidinediones") AnnotationAssertion(Annotation( "ChEBI") "oxazolidinones") AnnotationAssertion( "CHEBI:55374") AnnotationAssertion( ) @@ -147631,6 +149008,25 @@ AnnotationAssertion(rdfs:label "sec SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (2,3-trans-enoyl CoA(4-)) + +AnnotationAssertion( "An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any 2,3-trans-enoyl CoA; major species at pH 7.3.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C24H33N7O17P3SR") +AnnotationAssertion( "816.544") +AnnotationAssertion( "816.08665") +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)\\C=C\\[*]") +AnnotationAssertion( "CHEBI:65103") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "2,3-trans-enoyl coenzyme A(4-)") +AnnotationAssertion(Annotation( "UniProt") "a (2E)-enoyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "trans-2,3-didehydroacyl-CoA(4-)") +AnnotationAssertion( "CHEBI:58856") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "2,3-trans-enoyl CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (sphingosine-1-phosphocholine(1+)) AnnotationAssertion( "An ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3.") @@ -149366,6 +150762,19 @@ AnnotationAssertion(rdfs:label "alp SubClassOf( ) SubClassOf( ) +# Class: (omega-amino fatty acid) + +AnnotationAssertion( "Any fatty acid n atoms long having an amino substituent at position n (omega).") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:10762255") +AnnotationAssertion(Annotation( "ChEBI") "omega-amino fatty acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "omega-amino FA") +AnnotationAssertion(Annotation( "ChEBI") "omega-amino fatty acids") +AnnotationAssertion( "CHEBI:59758") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "omega-amino fatty acid") +SubClassOf( ) + # Class: (boric acids) AnnotationAssertion( "Hydroxy boron compounds of general formula BxOyHz.") @@ -152996,6 +154405,24 @@ AnnotationAssertion( "EC 1.14.13.39 (nitric oxide synthase) inhibitor") SubClassOf( ) +# Class: (branched-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 branched-chain fatty acid.") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:16768463") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:1761563") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:9553048") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain FA-CoA") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain FA-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acyl-CoAs") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acyl-coenzyme As") +AnnotationAssertion( "CHEBI:61912") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "branched-chain fatty acyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (microtubule-stabilising agent) AnnotationAssertion( "Any substance that interacts with tubulin to promote polymerisation of microtubules.") @@ -157858,6 +159285,25 @@ AnnotationAssertion(rdfs:label "neu SubClassOf( ) SubClassOf( ) +# Class: (1-acyl-sn-glycero-3-phosphoserine(1-)) + +AnnotationAssertion( "A singly-charged anionic phospholipid that is the conjugate base of 1-acyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C7H12NO9PR") +AnnotationAssertion( "285.146") +AnnotationAssertion( "285.02497") +AnnotationAssertion( "O(C[C@@H](C(=O)[O-])[NH3+])P(=O)(OC[C@@H](COC(=O)*)O)[O-]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-acyl-sn-glycero-3-phosphoserine anion") +AnnotationAssertion(Annotation( "UniProt") "a 1-acyl-sn-glycero-3-phospho-L-serine") +AnnotationAssertion( "CHEBI:64379") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-acyl-sn-glycero-3-phosphoserine(1-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (organosulfonate salt) AnnotationAssertion( "Any organic salt prepared using an organosulfonic acid as the acid component.") @@ -162198,6 +163644,23 @@ AnnotationAssertion( "apoptosis inducer") SubClassOf( ) +# Class: (lysophosphatidylserine(1-)) + +AnnotationAssertion( "An anionic phospholipid obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group of any lysophosphatidylserine; major species at pH 7.3. The structure is depicted in the image where R(1) = acyl, R(2) = H or where R(1) = H, R(2) = acyl.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C7H12NO9PR") +AnnotationAssertion( "256.127") +AnnotationAssertion( "256.02223") +AnnotationAssertion( "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "monoacyl-sn-glycero-3-phospho-L-serine") +AnnotationAssertion( "CHEBI:68497") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylserine(1-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (lysophosphatidyl-1D-myo-inositol(1-)) AnnotationAssertion( "An anionic phospholipid obtained by deprotonation of the phosphate OH group of any lysophosphatidyl-1D-myo-inositol; major species at pH 7.3.") @@ -162260,6 +163723,22 @@ AnnotationAssertion( "glutathione depleting agent") SubClassOf( ) +# Class: (lysophosphatidylserine) + +AnnotationAssertion( "An acylglycerophosphoserine resulting from partial hydrolysis of a phosphatidylserine, which removes one of the fatty acid groups. The structure is depicted in the image where R(1) = acyl, R(2) = H or where R(1) = H, R(2) = acyl. Formula C7H13NO9PR, where R represents the hydrocarbon chain of the fatty acyl group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C7H13NO9PR") +AnnotationAssertion( "286.153") +AnnotationAssertion( "257.03005") +AnnotationAssertion( "N[C@@H](COP(O)(=O)OC[C@@H](CO[*])O[*])C(O)=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "monoacylglycerophosphoserine") +AnnotationAssertion( "CHEBI:68510") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylserine") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (P2Y12 receptor antagonist) AnnotationAssertion( "An antagonist at the P2Y12 receptor") @@ -164585,6 +166064,52 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (hexadec-9-enoate) + +AnnotationAssertion( "A long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C16H29O2") +AnnotationAssertion( "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1") +AnnotationAssertion( "SECPZKHBENQXJG-UHFFFAOYSA-M") +AnnotationAssertion( "253.40030") +AnnotationAssertion( "253.21730") +AnnotationAssertion( "[H]C(CCCCCC)=C([H])CCCCCCCC([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadec-9-enoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "9-hexadecenoate") +AnnotationAssertion(Annotation( "ChEBI") "9-hexadecenoate(1-)") +AnnotationAssertion(Annotation( "ChEBI") "hexadec-9-enoate(1-)") +AnnotationAssertion( "CHEBI:71449") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexadec-9-enoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: ((E)-isoheptadec-2-enoyl-CoA(4-)) + +AnnotationAssertion( "A 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA.") +AnnotationAssertion( "-4") +AnnotationAssertion( "C38H62N7O17P3S") +AnnotationAssertion( "InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b17-15+/t27-,31-,32-,33+,37-/m1/s1") +AnnotationAssertion( "VBRJJZPJXKSQLS-ISKWTRNVSA-J") +AnnotationAssertion( "1013.92200") +AnnotationAssertion( "1013.31577") +AnnotationAssertion( "CC(C)CCCCCCCCCCC\\C=C\\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-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "(2E)-15-methylhexadecenoyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "(E)-15-methylhexadec-2-enoyl-CoA(4-)") +AnnotationAssertion(Annotation( "ChEBI") "(E)-15-methylhexadec-2-enoyl-coenzyme A(4-)") +AnnotationAssertion(Annotation( "ChEBI") "(E)-isoheptadec-2-enoyl-coenzyme A(4-)") +AnnotationAssertion( "CHEBI:71462") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(E)-isoheptadec-2-enoyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (EC 2.3.1.85 (fatty acid synthase) inhibitor) AnnotationAssertion( "An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the action of fatty acid synthase (EC 2.3.1.85), a multi-enzyme protein involved in fatty acid synthesis.") @@ -165037,6 +166562,52 @@ AnnotationAssertion( "ortho ester") SubClassOf( ) +# Class: (hexadec-9-enoic acid) + +AnnotationAssertion( "A hexadecenoic acid in which the double bond is located at position 9.") +AnnotationAssertion( "0") +AnnotationAssertion( "C16H30O2") +AnnotationAssertion( "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)") +AnnotationAssertion( "SECPZKHBENQXJG-UHFFFAOYSA-N") +AnnotationAssertion( "254.40820") +AnnotationAssertion( "254.22458") +AnnotationAssertion( "[H]C(CCCCCC)=C([H])CCCCCCCC(O)=O") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1781015") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadec-9-enoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "16:1 omega-7") +AnnotationAssertion(Annotation( "ChEBI") "9-hexadecenoic acid") +AnnotationAssertion( "CHEBI:72004") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexadec-9-enoic acid") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: ((E)-isoheptadec-2-enoyl-CoA) + +AnnotationAssertion( "A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C38H66N7O17P3S") +AnnotationAssertion( "InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/m1/s1") +AnnotationAssertion( "VBRJJZPJXKSQLS-ISKWTRNVSA-N") +AnnotationAssertion( "1017.95400") +AnnotationAssertion( "1017.34488") +AnnotationAssertion( "CC(C)CCCCCCCCCCC\\C=C\\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'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(E)-15-methylhexadec-2-enoyl-CoA") +AnnotationAssertion(Annotation( "ChEBI") "(E)-15-methylhexadec-2-enoyl-coenzyme A") +AnnotationAssertion(Annotation( "ChEBI") "(E)-isoheptadec-2-enoyl-coenzyme A") +AnnotationAssertion( "CHEBI:72006") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "(E)-isoheptadec-2-enoyl-CoA") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (N-acetylhexosamine) AnnotationAssertion( "0") @@ -165088,6 +166659,25 @@ AnnotationAssertion( "virulence factor") SubClassOf( ) +# Class: (lysophosphatidylserine 18:1(1-)) + +AnnotationAssertion( "A lysophosphatidylserine(1-) in which the remaining acyl group (position not specified) contains 18 carbons and 1 double bond.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C24H45NO9P") +AnnotationAssertion( "522.5917") +AnnotationAssertion( "522.28319") +AnnotationAssertion( "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "LPS 18:1") +AnnotationAssertion(Annotation( "SUBMITTER") "LPS(18:1)") +AnnotationAssertion(Annotation( "SUBMITTER") "Lyso-PS(18:1)") +AnnotationAssertion(Annotation( "SUBMITTER") "lysophosphatidylserine(18:1)") +AnnotationAssertion( "CHEBI:72409") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "lysophosphatidylserine 18:1(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (malachite green) AnnotationAssertion( "An organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture.") @@ -166094,6 +167684,43 @@ AnnotationAssertion( "gibberellin biosynthesis inhibitor") SubClassOf( ) +# Class: (ceramide phosphoethanolamine zwitterion) + +AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the phosphate to the amino group of any ceramide phosphoethanolamine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13N2O6PR2") +AnnotationAssertion( "240.151") +AnnotationAssertion( "240.05112") +AnnotationAssertion( "[NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-acylceramide phosphoethanolamine zwitterion") +AnnotationAssertion(Annotation( "UniProt") "an N-acyl-sphingoid 1-phosphoethanolamine") +AnnotationAssertion( "CHEBI:73202") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ceramide phosphoethanolamine zwitterion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (ceramide phosphoethanolamine) + +AnnotationAssertion( "Any of a class of phosphosphingolipids in which the amino group of a sphingoid base is in amide linkage with one of several fatty acids, while the terminal hydroxy group of the sphingoid base is esterified to phosphorylethanolamine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C6H13N2O6PR2") +AnnotationAssertion( "240.151") +AnnotationAssertion( "240.05112") +AnnotationAssertion( "NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMSP0302") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-acylceramide phosphoethanolamine") +AnnotationAssertion(Annotation( "ChEBI") "N-acylceramide phosphoethanolamines") +AnnotationAssertion(Annotation( "ChEBI") "ceramide phosphoethanolamines") +AnnotationAssertion( "CHEBI:73204") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "ceramide phosphoethanolamine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor) AnnotationAssertion( "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of H(+)-transporting two-sector ATPase inhibitor (EC 3.6.3.14).") @@ -166516,6 +168143,31 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-gondoylethanolamine) + +AnnotationAssertion( "A fatty amide obtained by the formal condensation of (11Z)-eicosaenoic acid with ethanolamine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H43NO2") +AnnotationAssertion( "InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-") +AnnotationAssertion( "YDKRGMXLBRWZJR-KTKRTIGZSA-N") +AnnotationAssertion( "353.58230") +AnnotationAssertion( "353.32938") +AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCCCC(=O)NCCO") +AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08040010") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7641807") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(11Z)-N-(2-hydroxyethyl)icos-11-enamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-(11Z)-eicosaenoylethanolamine") +AnnotationAssertion(Annotation( "LIPID_MAPS") "N-cis-11-eicosaenoylethanolamine") +AnnotationAssertion( "CHEBI:73725") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-gondoylethanolamine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (thiosugar) AnnotationAssertion( "A carbohydrate derivative in which one or more of the oxygens or hydroxy groups of the parent carbohydrate is replaced by sulfur or -SR, where R can be hydrogen or any group.") @@ -167147,6 +168799,28 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (1-oleoyl-sn-glycero-3-phosphoserine(1-)) + +AnnotationAssertion( "A 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C24H45NO9P") +AnnotationAssertion( "InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1") +AnnotationAssertion( "JZWNYZVVZXZRRH-YFKVPUFHSA-M") +AnnotationAssertion( "522.58920") +AnnotationAssertion( "522.28374") +AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,8R,19Z)-2-azaniumylo-8-hydroxy-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "SUBMITTER") "1-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)") +AnnotationAssertion(Annotation( "UniProt") "1-(9Z-octadecenoyl)-sn-glycero-3-phospho-L-serine") +AnnotationAssertion(Annotation( "SUBMITTER") "1-C18:1(omega-9)-lysophosphatidylserine") +AnnotationAssertion( "CHEBI:74617") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-oleoyl-sn-glycero-3-phosphoserine(1-)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (cardenolides) AnnotationAssertion( "Any steroid lactone that is a C23 steroid with a five-membered lactone ring at C-17 and its substituted derivatives. They form the aglycone constituents of cardiac glycosides.") @@ -173853,6 +175527,16 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (unsaturated fatty acyl-CoA(4-)) + +AnnotationAssertion( "A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any unsaturated fatty acyl-CoA; major species at pH 7.3.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:77632") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "unsaturated fatty acyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (calcium phosphate) AnnotationAssertion( "A calcium salt composed of calcium and phosphate/diphosphate ions; present in milk and used for the mineralisation of calcified tissues.") @@ -174978,6 +176662,25 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (icosenoate) + +AnnotationAssertion( "A long-chain monounsaturated fatty acid anion that is the conjugate base of icosenoic acid, formed by deprotonation of the carboxylic acid group. Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C20H37O2") +AnnotationAssertion( "309.5066") +AnnotationAssertion( "309.27936") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "Eicosenoate") +AnnotationAssertion( "CHEBI:78075") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "icosenoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (oxacillin) AnnotationAssertion( "A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta.") @@ -175022,6 +176725,25 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (hexadecenoate) + +AnnotationAssertion( "A long-chain unsaturated fatty acid anion that is the conjugate base of hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C16H29O2") +AnnotationAssertion( "253.4003") +AnnotationAssertion( "253.21676") +AnnotationAssertion( "[O-]C([*])=O") +AnnotationAssertion(Annotation( "UniProt") "hexadecenoate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78095") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "hexadecenoate") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (fatty acid anion 3:0) AnnotationAssertion( "Any saturated fatty acid anion containing 3 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") @@ -175358,6 +177080,35 @@ AnnotationAssertion( "monoacylglycero-3-phosphoethanolamine zwitterion") SubClassOf( ) +# Class: (1-acylglycero-3-phospho-L-serine(1-)) + +AnnotationAssertion( "The conjugate base of a 1-acylglycero-3-phospho-L-serine compound. Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C7H12NO9PR") +AnnotationAssertion( "285.146") +AnnotationAssertion( "285.02497") +AnnotationAssertion( "[NH3+][C@@H](COP([O-])(=O)OCC(O)COC([*])=O)C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "1-acyl-glycero-3-phospho-L-serine") +AnnotationAssertion( "CHEBI:78213") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "1-acylglycero-3-phospho-L-serine(1-)") +SubClassOf( ) + +# Class: (monoacylglycero-3-phospho-L-serine(1-)) + +AnnotationAssertion( "An anionic phospholipid that is the conjugate base of a monoacylglycero-3-phospho-L-serine compound. Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C6H11NO8PR2") +AnnotationAssertion( "256.127") +AnnotationAssertion( "256.02223") +AnnotationAssertion( "[NH3+][C@@H](COP([O-])(=O)OCC(CO[*])O[*])C([O-])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:78221") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "monoacylglycero-3-phospho-L-serine(1-)") +SubClassOf( ) + # Class: (oxazepam) AnnotationAssertion( "A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5.") @@ -183120,6 +184871,23 @@ AnnotationAssertion( "polymyxin B1") SubClassOf( ) +# Class: (long-chain fatty acyl-CoA(4-)) + +AnnotationAssertion( "A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any long-chain fatty acyl-CoA; 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(Annotation( "SUBMITTER") "MetaCyc:Long-Chain-Acyl-CoAs") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "a long-chain fatty acyl-CoA") +AnnotationAssertion( "CHEBI:83139") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "long-chain fatty acyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Daphnia tenebrosa metabolite) AnnotationAssertion( "A Daphnia metabolite produced by the species Daphnia tenebrosa.") @@ -188237,6 +190005,24 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (11,12-saturated fatty acyl-CoA(4-)) + +AnnotationAssertion( "Any fatty acyl-CoA(4-) in which the 11-12 bond of the fatty acyl group is saturated. This is needed for a reaction together with CHEBI:84947") +AnnotationAssertion( "-4") +AnnotationAssertion( "C33H53N7O17P3SR") +AnnotationAssertion( "944.799") +AnnotationAssertion( "944.24315") +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)CCCCCCCCCCC[*]") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10563812") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:2295634") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "an 11,12-saturated fatty acyl-CoA") +AnnotationAssertion( "CHEBI:84948") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "11,12-saturated fatty acyl-CoA(4-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (oleoyl-sn-glycero-3-phosphate(2-)) AnnotationAssertion( "A lysophosphatidate 18:1 in which the acyl group is specified as oleoyl (attached at either sn-1 or sn-2 position).") @@ -188907,6 +190693,63 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (N-(monounsaturated fatty acyl)ethanolamine) + +AnnotationAssertion( "An N-acylethanolamine resulting from the formal condensation of the carboxy group of any monounsaturated fatty acid with the amino group of ethanolamine.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6NO2R") +AnnotationAssertion( "88.085") +AnnotationAssertion( "88.03985") +AnnotationAssertion( "OCCNC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-monounsaturated fatty acyl-ethanolamine") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acid 2-hydroxyethylamide") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acid 2-hydroxyethylamides") +AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acyl ethanolamide") +AnnotationAssertion( "CHEBI:85282") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-(monounsaturated fatty acyl)ethanolamine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (N-(saturated fatty acyl)ethanolamine) + +AnnotationAssertion( "Any N-acylethanolamine in which the acyl group is derived from a saturated fatty acid.") +AnnotationAssertion( "0") +AnnotationAssertion( "C3H6NO2R") +AnnotationAssertion( "88.085") +AnnotationAssertion( "88.03985") +AnnotationAssertion( "OCCNC([*])=O") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "N-(2-hydroxyethyl) saturated fatty amide") +AnnotationAssertion(Annotation( "ChEBI") "N-(2-hydroxyethyl) saturated fatty amides") +AnnotationAssertion(Annotation( "ChEBI") "N-(saturated fatty acyl)ethanolamines") +AnnotationAssertion(Annotation( "ChEBI") "N-saturated fatty acyl-ethanolamine") +AnnotationAssertion(Annotation( "ChEBI") "N-saturated fatty acyl-ethanolamines") +AnnotationAssertion( "CHEBI:85283") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "N-(saturated fatty acyl)ethanolamine") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (11,12-saturated fatty acyl-CoA) + +AnnotationAssertion( "Any fatty acyl-CoA in which the 11-12 bond of the fatty acyl group is saturated.") +AnnotationAssertion( "0") +AnnotationAssertion( "C33H57N7O17P3SR") +AnnotationAssertion( "948.831") +AnnotationAssertion( "948.27445") +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)CCCCCCCCCCC[*]") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion( "CHEBI:85348") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "11,12-saturated fatty acyl-CoA") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (glycine transporter inhibitor) AnnotationAssertion( "Any substance that inhibits the action of glycine transporters.")