anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC is A very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as mycolate , branched-chain fatty acid anion , hydroxy fatty acid anion .
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)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[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)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of  (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule S(C(=O)CC(C/C=C\CCCCCCCC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O S(C(=O)CC(C/C=C\CCCCCCCC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-3-oxotetradecenoic acid. It is a conjugate acid of (5Z)-3-oxotetradecenoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .
The molecule C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC is A 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has the role of bacterial metabolite . It is a conjugate acid of dihydroxy mycolate . It is also related to or classified as ultra-long-chain fatty acid  .  It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as mycolic acid .
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=C/CCCCCCCCCC)=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=C/CCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-tetradecenoic acid. It is a conjugate acid of (3E)-tetradecenoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .
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=C/CCCCCCCCCC)=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=C/CCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3E)-tetradecenoyl-CoA; major species at pH 7.3. It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule [NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4 [NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4 is an organic cation resulting from the protonation of the amino group of (S)-prasugrel. It is a conjugate acid of (S)-prasugrel . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4 Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4 is A hydrochloride obtained by reaction of (R)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It is also related to or classified as hydrochloride .
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(CCCCC/C=C\CCCCCCCC)=O)=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(CCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-hexadecenoic acid. Its functional parent is (Z)-hexadec-7-enoic acid . It is a conjugate acid of (7Z)-hexadecenoyl-CoA(4-) . It is also related to or classified as hexadecenoyl-CoA .
The molecule S(C(=O)C[C@H](C/C=C\CCCCCCCC)O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O S(C(=O)C[C@H](C/C=C\CCCCCCCC)O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is A long-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty 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/C=C/CCCCCCCCC)=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/C=C/CCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E)-tetradecadienoic acid. It is a conjugate acid of (2E,4E)-tetradecadienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as trans,trans-2,4-dienoyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule [NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4 [NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4 is an organic cation resulting from the protonation of the amino group of (R)-prasugrel. It is a conjugate acid of (R)-prasugrel . It is also related to or classified as organic cation , ammonium ion derivative .
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/C=C/CCCCCCCCC)=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/C=C/CCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,4E)-tetradecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-)  .
The molecule N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4 N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4 is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is also related to or classified as 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate  .
The molecule N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4 N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4 is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (S)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is also related to or classified as 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate  .
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](CCC/C=C\CCCCCCCC)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](CCC/C=C\CCCCCCCC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,7Z)-3-hydroxyhexadecenoic acid. It is a conjugate acid of (3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-) . It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
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)CC(CCC/C=C\CCCCCCCC)=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)CC(CCC/C=C\CCCCCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. It is a conjugate acid of (7Z)-3-oxohexadecenoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .
The molecule Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4 Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4 is A hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It is also related to or classified as hydrochloride .
The molecule [C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H] [C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H] is an organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions  2, 5, 5 and 8a respectively. It has the role of metabolite . It is also related to or classified as organic heterobicyclic compound , oxacycle .
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/CCC/C=C\CCCCCCCC)=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/CCC/C=C\CCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. It is a conjugate acid of (2E,7Z)-hexadecadienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule C1=2C3=C(C4=CC=CC=C4C1=O)NN=C3C(=CC2)S(=O)(O)=O C1=2C3=C(C4=CC=CC=C4C1=O)NN=C3C(=CC2)S(=O)(O)=O is an arenesulfonic acid that is 1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid substituted by an oxo group at position 6. It has the role of metabolite . It is also related to or classified as arenesulfonic acid , organonitrogen heterocyclic compound , organic heterotetracyclic compound , cyclic ketone .
The molecule C(/C=C/CCC)([O-])=O C(/C=C/CCC)([O-])=O is A monounsaturated fatty acid anion that is the  conjugate base of (2E)-hexenoic acid. It has the role of metabolite . It is also related to or classified as monounsaturated fatty acid anion  .
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/CCC/C=C\CCCCCCCC)=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/CCC/C=C\CCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 4,5-saturated-trans-2-enoyl-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](CCC/C=C\CCCCCCCC)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](CCC/C=C\CCCCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A 3-hydroxy fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as hexadecenoyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C is A 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite . It is a conjugate acid of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate . It is also related to or classified as 3-oxo-5beta-steroid  .   It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as bile acid , monohydroxy-5beta-cholanic acid .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C is A bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C is A bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C is A dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has the role of human metabolite . It is a conjugate acid of 3beta,12alpha-dihydroxy-5beta-cholan-24-oate .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as dihydroxy-5beta-cholanic acid , bile acid , 12alpha-hydroxy steroid .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C is A bile acid anion that is the conjugate base of 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3. It is also related to or classified as bile acid anion .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C is A bile acid anion that is the conjugate base of 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3. It is also related to or classified as bile acid anion .
The molecule [C@H]1([C@H](O1)C(C)C)C(C)C [C@H]1([C@H](O1)C(C)C)C(C)C is an epoxide that is oxirane substituted by propan-2-yl groups at positions 2 and 3 respectively (the 2R,3R-stereoisomer). It has the role of metabolite . It is also related to or classified as epoxide  .
The molecule C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-] C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has the role of cofactor . Its functional parent is FMN(3-) . It is also related to or classified as organophosphate oxoanion .
The molecule N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4 N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4 is A member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is also related to or classified as ketone  .  It is also related to or classified as acetate ester  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as thienopyridine , tertiary amino compound , cyclopropanes .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C is A 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has the role of human urinary metabolite . Its functional parent is 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid . It is a conjugate acid of 7alpha-hydroxy-3-oxochol-4-en-24-oate .  It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as bile acid , cholenoic acid .
The molecule C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O is A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. It is also related to or classified as benzenes , hydroxycoumarin , methyl ketone .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C is A bile acid anion that is the conjugate base of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion .
The molecule C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP(O)(O)=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-] C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP(O)(O)=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-] is A flavin mononucleotide resulting from the formal dehydrogenation of prenyl-FMNH2. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has the role of cofactor . Its functional parent is D-ribitol 5-phosphate . Its functional parent is FMN . It is a conjugate acid of prenyl-FMN(2-) .  It is also related to or classified as zwitterion  . It is also related to or classified as flavin mononucleotide , organic heterotetracyclic compound .
The molecule O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[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[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(C)=O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO[C@@]%13(C[C@@H]([C@H]([C@@](O%13)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[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[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(C)=O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO[C@@]%13(C[C@@H]([C@H]([C@@](O%13)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O is A branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl linear tetrasaccharide unit [linked (1->3)]. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C is A steroid acid anion that is the conjugate base of 3-oxochola-4,6-dien-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C is A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has the role of human metabolite . It is a conjugate acid of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as trihydroxy-5beta-cholanic acid , bile acid , 12alpha-hydroxy steroid .