anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C([C@@H](C(=O)CO)O)OP(=O)([O-])[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a L-erythrulose 4-phosphate.
The molecule OC12C3C(C4(C(CC3)CC(O)CC4)C)CCC1(C(CC2)C=5C=CC(OC5)=O)C OC12C3C(C4(C(CC3)CC(O)CC4)C)CCC1(C(CC2)C=5C=CC(OC5)=O)C is 5-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .
The molecule O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C is Piperenol C. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule OC(=O)C[C@@H](Cc1ccccc1)C(O)=O OC(=O)C[C@@H](Cc1ccccc1)C(O)=O is the (R)-enantiomer of 2-benzylsuccinic acid. It has the role of xenobiotic metabolite . It is also related to or classified as 2-benzylsuccinic acid  .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an oleic acid.
The molecule O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C is 3'',4''-Diacetylafzelin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O)C)(CC[C@@]2(C5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H] O[C@H]1[C@]2([C@]3(C([C@H](CC3)C(CCC(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O)C)(CC[C@@]2(C5([C@](C1)(C[C@H](O)CC5)[H])C)[H])C)[H])[H] is Phenylalanine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .
The molecule O[C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O O[C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O is A disaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycoside  .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC(CO)O)O)O)O)O is a D-galactosylglycerol that is beta-D-glucopyranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#17. Its functional parent is oscr#17 . It is a conjugate acid of oscr#17-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C is a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
The molecule C/C(=C/1\\C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)/[O-] is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is a conjugate base of an alpha-cyclopiazonic acid.
The molecule [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has the role of epitope . Its functional parent is ecgonine methyl ester . It is also related to or classified as methyl ester  . It is also related to or classified as tropane alkaloid , phosphonic ester .
The molecule COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3 and a methoxy group at position 7. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)=C(CCC(O)=O)[C@]4(C)CC(O)=O CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)=C(CCC(O)=O)[C@]4(C)CC(O)=O is cobalt-precorrin-5A. It is a conjugate acid of cobalt-precorrin-5A(7-) . It is also related to or classified as cobalt corrinoid .
The molecule Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1 Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1 is A tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is also related to or classified as dichlorobenzene  . It is also related to or classified as tetrachlorobiphenyl .
The molecule COCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3 COCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3 is N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C([C@@H]1C(=C(C(=O)O1)O)O)O is a gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has a role as a cofactor, an antioxidant and a fungal metabolite. It is a conjugate acid of a dehydro-D-arabinono-1,4-lactone(1-).
The molecule O(CCCCCCCCCCCC)CCOCCOCCOCCO O(CCCCCCCCCCCC)CCOCCOCCOCCO is Tetraethylene glycol monododecyl ether. It is also related to or classified as poly(ethylene glycol)  .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C([O-])=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCC/C=C/C([O-])=O is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule [H+].COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)[O-] is an organoammonium sulfate salt and an azaheterocycle sulfate salt. It has a role as a P2Y12 receptor antagonist, a platelet aggregation inhibitor and an anticoagulant. It contains a clopidogrel.
The molecule O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO O1C(C(OC(=O)C)C(OC(=O)C)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO is 3'',4''-Diacetylcosmosiin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC[C@@](O)(CC(O)=O)C(O)=O CC[C@@](O)(CC(O)=O)C(O)=O is the (R)-enantiomer of 2-ethylmalic acid. Its functional parent is succinic acid . It is a conjugate acid of (R)-2-ethylmalate(2-) . It is also related to or classified as dicarboxylic fatty acid , 2-hydroxydicarboxylic acid .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4 is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a phosphatidylcholine 40:5 inw hich teh acyl groups specified at positions 1 and 2 are octadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an octadecanoic acid.
The molecule [O-]C(=O)c1ccccc1I [O-]C(=O)c1ccccc1I is an iodobenzoate with a single iodo substituent placed at the 2-position.  It is also related to or classified as 2-halobenzoate  . It is also related to or classified as iodobenzoate .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 7beta-hydroxy-3-oxochol-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#16-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
The molecule O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C(O)=O)O)O)O)CO O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C(O)=O)O)O)O)CO is an amino disaccharide consisting of N-acetyl-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide , carbohydrate acid derivative , alpha,beta-unsaturated monocarboxylic acid .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)CO)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo residue is truncated at C-7. It derives from a ganglioside GM2 (18:0).
The molecule O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C is 2'',4''-Diacetylafzelin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A branched amino heptasaccharide consisting of N-acetyl-alpha-D-galactosamine carrying two individual N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl tetrasaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .
The molecule CC(=O)O[C@@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
The molecule C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)O)CC2=CNC3=C2C=CC=C3 C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N1[C@@H](CCC1)C(=O)O)CC2=CNC3=C2C=CC=C3 is A tripeptide composed of L-arginine, L-tryptophan and L-proline joined in sequence by peptide linkages. Its functional parent is L-arginine . Its functional parent is L-tryptophan . Its functional parent is L-proline . It is also related to or classified as tripeptide  .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl is a carboxamide that is 1,8-diaminooctane in which a hydrogen attached to each of the amino groups has been replaced by a dichloroacetyl group. Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. It down-regulates sex related genes in zebrafish. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid and a 1,8-diaminooctane.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(C[C@H]([C@@]56[H])O)[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochenodeoxycholic acid. Its functional parent is chenodeoxycholic acid . It is a conjugate acid of 3-oxochenodeoxycholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .
The molecule NC(Cc1c[nH]c2ccccc12)C(O)=O NC(Cc1c[nH]c2ccccc12)C(O)=O is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has the role of Daphnia magna metabolite . It is a conjugate acid of tryptophanate . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as aromatic amino acid , aminoalkylindole .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is UDP-N-acetyl-D-galactosamine 4,6-bissulfate. Its functional parent is UDP-N-acetyl-D-galactosamine . It is a conjugate acid of UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) . It is also related to or classified as nucleotide-sugar sulfate .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O is a straight-chain saturated fatty acid that is dotriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dotriacontanoate.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#16. Its functional parent is oscr#16 . It is a conjugate acid of oscr#16-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C\C=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 C\C=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 is 2-methylcrotonoyl-CoA. Its functional parent is but-2-enoyl-CoA . Its functional parent is tiglic acid . It is a conjugate acid of 2-methylcrotonoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 2-enoyl-CoA .
The molecule CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-carbamoylbenzoic acid and a terephthalic acid.
The molecule O=C/1N[C@H](C(=O)N\C1=C/C2=CC=CC=C2)[C@H](CC)C O=C/1N[C@H](C(=O)N\C1=C/C2=CC=CC=C2)[C@H](CC)C is (3Z,6S)-3-benzylidene-6-(2S-but-2-yl)piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule OC1C2C3C(C(CC3)C(CCC(=O)NC(CC4=CC=CC=C4)C(O)=O)C)(CCC2C5(C(C1)CC(O)CC5)C)C OC1C2C3C(C(CC3)C(CCC(=O)NC(CC4=CC=CC=C4)C(O)=O)C)(CCC2C5(C(C1)CC(O)CC5)C)C is Putative Chenodeoxycholic acid Phenylalanine conjugate. It is also related to or classified as bile acid glycine conjugate .
The molecule [H+].[H+].[H+].[H+].[H+].[H+].[Ga+3].CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C [H+].[H+].[H+].[H+].[H+].[H+].[Ga+3].CC(C)(C)[Si]([18F])(C1=CC=C(C=C1)C(=O)NC[C@@H](NC(=O)CC[C@H](N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1)C([O-])=O)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C(C)(C)C is an (18)F radiopharmaceutical which is used as a radioactive diagnostic agent for positron emission tomography (PET) of prostate-specific membrane antigen positive lesions in men with prostate cancer. It has the role of radioactive imaging agent . It is also related to or classified as gallium molecular entity , (18)F radiopharmaceutical .
The molecule OC1=C(O)C=C2[NH2+][C@@H](CC2=C1)C([O-])=O OC1=C(O)C=C2[NH2+][C@@H](CC2=C1)C([O-])=O is A zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of leucodopachrome; Major microspecies at pH 7.3. It is also related to or classified as zwitterion  .
The molecule CC(=O)C12C3=C([C@@](C(=N3)CC4=N[C@@](CC5=C([C@](C(=[NH+]5)/C=C(\\N1)/[C@H]([C@]2(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C4CCC(=O)[O-])CC(=O)[O-])C)(C)CCC(=O)[O-])CC(=O)[O-] is a precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-5. It is a conjugate acid of a precorrin-5(8-).
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino heptasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by a beta-D-xylopyranosyl residue and an N-acetyl-beta-D-glucopyranosaminyl-(1->2)-alpha-D-mannopyranosyl group respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .
The molecule O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4 O1C(C(O)C(O)C(O)C1CO)C=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4 is Isoswertisin 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CCC(CC7CCC56)=O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CCC(CC7CCC56)=O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3-oxo bile acid; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](C/C=C\CCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](C/C=C\CCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (S,Z)-3-hydroxydodec-5-enoyl-CoA(4-). It is also related to or classified as medium-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)O)O)O)O is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7, 8, and 17 positions (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent. It is a triol, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D1(1-).
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)[O-] [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCC(=O)[O-] is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .