The molecule <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>[NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> <smiles>[NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> 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 <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> <smiles>Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> 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 <smiles>[C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H]</smiles> <smiles>[C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H]</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>C1=2C3=C(C4=CC=CC=C4C1=O)NN=C3C(=CC2)S(=O)(O)=O</smiles> <smiles>C1=2C3=C(C4=CC=CC=C4C1=O)NN=C3C(=CC2)S(=O)(O)=O</smiles> 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 <smiles>C(/C=C/CCC)([O-])=O</smiles> <smiles>C(/C=C/CCC)([O-])=O</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>[C@H]1([C@H](O1)C(C)C)C(C)C</smiles> <smiles>[C@H]1([C@H](O1)C(C)C)C(C)C</smiles> 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 <smiles>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-]</smiles> <smiles>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-]</smiles> 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 <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> <smiles>N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O</smiles> <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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-]</smiles> <smiles>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-]</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tetradecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the N-acetyl-beta-D-glucosamine residue at the reduciong end is linked (1->6) an L-fucosyl residue, and to the beta-D-mannose residue of which are linked N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>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</smiles> <smiles>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</smiles> is A 3-oxo Delta(4)-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid. It has the role of human metabolite . Its functional parent is chola-4,6-dien-24-oic acid . It is a conjugate acid of 3-oxochola-4,6-dien-24-oate .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as bile acid .


The molecule <smiles>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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[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)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[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)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[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)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[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)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a tetradecasaccharide 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-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O</smiles> <smiles>C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O</smiles> is an o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has the role of genotoxin . It has the role of xenobiotic metabolite . Its functional parent is benzo[a]pyrene-cis-7,8-dihydrodiol . It is also related to or classified as orthoquinones , pyrenes .


The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(C)=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(C)=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino decasaccharide 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 is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units linked (1->3) and (1->6). It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>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</smiles> <smiles>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</smiles> is A bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of cholate. It is the major microspecies at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O</smiles> <smiles>CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O</smiles> is A member of the class of  furans used to treat  peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has the role of xenobiotic . It has the role of H2-receptor antagonist . It has the role of anti-ulcer drug . It has the role of environmental contaminant . It has the role of drug allergen . It is also related to or classified as organic sulfide  . It is also related to or classified as furans , C-nitro compound , tertiary amino compound .


The molecule <smiles>C(C(C)C)(C(C)C)=O</smiles> <smiles>C(C(C)C)(C(C)C)=O</smiles> is A pentanone that is  pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has the role of metabolite . Its functional parent is pentan-3-one . It is also related to or classified as pentanone .


The molecule <smiles>C1=CC=CC(=C1)CCOC(C2=NC(C(OCC(C)C)=O)=CC=C2)=O</smiles> <smiles>C1=CC=CC(=C1)CCOC(C2=NC(C(OCC(C)C)=O)=CC=C2)=O</smiles> is A member of the class of pyridines that is pyridine substituted by a (2-methylpropoxy)carbonyl and a (2-phenylethoxy)carbonyl group at positions 2 and 6 respectively. It has the role of metabolite .   It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives , pyridines .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)O</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>OC(=O)CNC(O)=O</smiles> <smiles>OC(=O)CNC(O)=O</smiles> is A glycine derivative in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is also related to or classified as glycine derivative .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)C[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)C[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O</smiles> is A linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCC/C=C/C=C/C(CC(O)=O)O</smiles> <smiles>CCC/C=C/C=C/C(CC(O)=O)O</smiles> is A hydroxy monocarboxylic acid that is deca-4,6-dienoic acid substituted by a hydroxy group at position 3 (the 4E,6E-stereoisomer). It has the role of metabolite . It is a conjugate acid of (4E,6E)-3-hydroxydeca-4,6-dienoate . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>C(CCCCCCCCCC)CCCCCCCC(OC)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCCCCC(OC)=O</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of nonadecanoic acid with methanol. Its functional parent is nonadecanoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C</smiles> <smiles>C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C</smiles> is A member of the class of methylindoles that is 1-methylindole substituted at position 3 by a 3-(4-methylimidazol-5-yl)propanoyl group.  It is also related to or classified as methylindole  . It is also related to or classified as imidazoles , aromatic ketone .


The molecule <smiles>CCC/C=C/C=C/C(CC([O-])=O)O</smiles> <smiles>CCC/C=C/C=C/C(CC([O-])=O)O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (4E,6E)-3-hydroxydeca-4,6-dienoic acid. It has the role of metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[H+].[Cl-].CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O</smiles> <smiles>[H+].[Cl-].CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O</smiles> is ranitidine hydrochloride. It has the role of drug allergen . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. Its functional parent is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid . It is a conjugate acid of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-) . It is also related to or classified as ultra-long-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)COS(O)(=O)=O)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)COS(O)(=O)=O)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(C)=O</smiles> is A linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-beta-D-glucosamine units connected in sequence by (1->2) and (1->3) links, respectively. It is also related to or classified as oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. Its functional parent is (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid . It is a conjugate acid of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-) . It is also related to or classified as ultra-long-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. Its functional parent is (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid . It is a conjugate acid of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-) . It is also related to or classified as ultra-long-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>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</smiles> <smiles>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</smiles> is A bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxochol-4-en-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 <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(O)(=O)=O)O)NC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(O)(=O)=O)O)NC(C)=O</smiles> is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->3) to a 6-sulfated N-acetyl-beta-D-glucosamine residue. It is also related to or classified as oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. Its functional parent is (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid . It is a conjugate acid of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-) . It is also related to or classified as ultra-long-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>[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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(C)=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(C)=O)NC(C)=O)O</smiles> <smiles>[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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(C)=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(C)=O)NC(C)=O)O</smiles> is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to alpha-D-galactose. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O)NC(C)=O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O)NC(C)=O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate groups of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[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)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> <smiles>[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)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is A branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-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-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(m-hydroxyphenyl)propanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[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)C[C@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@@]9(C[C@@H]([C@H]([C@@](O9)([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]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO[C@H]%12[C@H]([C@@H]([C@@H]([C@@H](O%12)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[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)C[C@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@@]9(C[C@@H]([C@H]([C@@](O9)([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]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO[C@H]%12[C@H]([C@@H]([C@@H]([C@@H](O%12)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>OC1=CC(CCC2=CC(O)=CC=C2)=CC(O)=C1</smiles> <smiles>OC1=CC(CCC2=CC(O)=CC=C2)=CC(O)=C1</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3' and 5. It has the role of plant metabolite . It is also related to or classified as polyphenol , resorcinols , diphenylethane .


The molecule <smiles>[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)O)O)NC(C)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(C)=O)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)O)O)O)O)NC(=O)C)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H](C(O[C@@H]%14CO[C@H]%15[C@H]([C@@H]([C@@H]([C@@H](O%15)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> <smiles>[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)O)O)NC(C)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(C)=O)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)O)O)O)O)NC(=O)C)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H](C(O[C@@H]%14CO[C@H]%15[C@H]([C@@H]([C@@H]([C@@H](O%15)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is A branched amino oligosaccharide that is an pentasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-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], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->3)], and a branched beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C1=C(C=C(N=C1)CC)C(=S=O)N</smiles> <smiles>C1=C(C=C(N=C1)CC)C(=S=O)N</smiles> is A member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has the role of antitubercular agent . It has the role of antilipemic drug . It has the role of leprostatic drug . It has the role of fatty acid synthesis inhibitor . It has the role of human xenobiotic metabolite . Its functional parent is ethionamide . It is also related to or classified as pyridines .


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(3-hydroxyphenyl)propanoic acid. Its functional parent is 3-(3-hydroxyphenyl)propanoic acid . It is a conjugate acid of 3-(m-hydroxyphenyl)propanoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(C)=O)O</smiles> is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->3), (1->3) and (1->2). It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an amino trisaccharide comprising N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>O=CC(CCCC)CC</smiles> <smiles>O=CC(CCCC)CC</smiles> is A saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has the role of fungal metabolite . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as saturated fatty aldehyde  .


The molecule <smiles>O(CC(CCCC)CC)S([O-])(=O)=O</smiles> <smiles>O(CC(CCCC)CC)S([O-])(=O)=O</smiles> is A organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(O)(=O)=O)O)O)NC(C)=O)O)NC(=O)C)O</smiles> <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(O)(=O)=O)O)O)NC(C)=O)O)NC(=O)C)O</smiles> is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-6-O-sulfo-beta-D-galactosaminyl residue attached at O-4. It is also related to or classified as amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide .


The molecule <smiles>OC[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O</smiles> <smiles>OC[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O</smiles> is A ribitol phosphate that is D-ribitol carrying a single monophosphate substituent at position 1. Its functional parent is ribitol . It is a conjugate acid of D-ribitol 1-phosphate(2-) . It is also related to or classified as alditol 1-phosphate , ribitol phosphate .


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N.[Na+].[Na+]</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of CMP. It has the role of human metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(C)=O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(C)=O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is A branched amino nonasaccharide consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-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] and two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is A branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-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] and two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>O[C@H]1[C@@H]([C@@H](C/C=C\CCCC(=O)O)C(C1)=O)/C=C/[C@@H](O)CCC2=CC=CC=C2</smiles> <smiles>O[C@H]1[C@@H]([C@@H](C/C=C\CCCC(=O)O)C(C1)=O)/C=C/[C@@H](O)CCC2=CC=CC=C2</smiles> is A prostanoid that is 18,19,20-trinor-prostaglandin E2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has the role of prostaglandin receptor agonist . It has the role of human metabolite . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid , oxo monocarboxylic acid , alicyclic ketone , beta-hydroxy ketone , olefinic compound .


The molecule <smiles>[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)COP(=O)(O)O)O)O)O)O)NC(=O)C)O</smiles> <smiles>[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)COP(=O)(O)O)O)O)O)O)NC(=O)C)O</smiles> is A disaccharide phosphate that is N-acetylbeta-D-glucosamine having a 6-O-phospho-beta-D-galactosyl residue attached at O-4. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide , disaccharide phosphate .


The molecule <smiles>C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)[O-]</smiles> <smiles>C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acetyl-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>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(NCC([O-])=O)=O)C)[H])[H])C)[H])C.[Na+]</smiles> <smiles>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(NCC([O-])=O)=O)C)[H])[H])C)[H])C.[Na+]</smiles> is A bile acid salt that is the sodium salt of glycochenodeoxycholic acid. It has the role of human metabolite . It is also related to or classified as bile acid salt , organic sodium salt .


The molecule <smiles>[Si](N([Si](C)(C)C)C=1N(C(O[Si](C)(C)C)=CN1)C)(C)(C)C</smiles> <smiles>[Si](N([Si](C)(C)C)C=1N(C(O[Si](C)(C)C)=CN1)C)(C)(C)C</smiles> is A member of the class of imidazoles that is 1-methylimidazole substituted by bis(trimethylsilyl)amino and trimethylsilyl groups at positions 2 and 5 respectively.  It is also related to or classified as silyl ether  . It is also related to or classified as imidazoles , N-silyl compound .


The molecule <smiles>O(CC(CCCC)CC)S(O)(=O)=O</smiles> <smiles>O(CC(CCCC)CC)S(O)(=O)=O</smiles> is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has the role of surfactant . It has the role of carcinogenic agent . Its functional parent is 2-ethylhexan-1-ol . It is a conjugate acid of 2-ethylhexyl sulfate(1-) . It is also related to or classified as alkyl sulfate .


The molecule <smiles>OC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O</smiles> <smiles>OC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-ribitol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O1C(O)[C@H](OC(CCCC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](OC(CCCC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-glutaryl-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as O-acyl-ADP-D-ribose(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O=C1[C@@H]([C@@H](C/C=C\CCCC(=O)O)[C@H](C1)O)/C=C/[C@@H](O)CCC2=CC=CC=C2</smiles> <smiles>O=C1[C@@H]([C@@H](C/C=C\CCCC(=O)O)[C@H](C1)O)/C=C/[C@@H](O)CCC2=CC=CC=C2</smiles> is A prostanoid that is 18,19,20-trinor-prostaglandin D2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has the role of human metabolite . It is also related to or classified as prostanoid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid , oxo monocarboxylic acid , alicyclic ketone , beta-hydroxy ketone , olefinic compound .


The molecule <smiles>C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)O</smiles> <smiles>C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)O</smiles> is an N-acyl-L-alpha-amino acid that is N-acetyl-L-methionine where the sulfur is oxidised to the corresponding sulfone. Its functional parent is N-acetyl-L-methionine . It is a conjugate acid of N-acetyl-L-methionine sulfone(1-) .  It is also related to or classified as sulfone  . It is also related to or classified as N-acetyl-L-amino acid , N-acyl-L-alpha-amino acid , L-methionine derivative .


The molecule <smiles>OC(=O)[C@H](CCS(=N)(=O)C)NC(C)=O</smiles> <smiles>OC(=O)[C@H](CCS(=N)(=O)C)NC(C)=O</smiles> is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a conjugate acid of N-acetyl-L-methionine sulfoximine(1-) .  It is also related to or classified as sulfoximide  . It is also related to or classified as N-acetyl-L-amino acid , N-acyl-L-alpha-amino acid , L-methionine derivative .


The molecule <smiles>[Na+].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([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> <smiles>[Na+].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([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C</smiles> is A bile acid salt that is the sodium salt of glycodeoxycholic acid. It has the role of human metabolite . It is also related to or classified as bile acid salt , organic sodium salt .


The molecule <smiles>O1C(O)[C@H](OC(CC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](OC(CC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-malonyl-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as O-acyl-ADP-D-ribose(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[O-]C(=O)[C@H](CCS(=N)(=O)C)NC(C)=O</smiles> <smiles>[O-]C(=O)[C@H](CCS(=N)(=O)C)NC(C)=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfoximine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acetyl-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O1C(O)[C@H](OC(CCC(=O)[O-])=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>O1C(O)[C@H](OC(CCC(=O)[O-])=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as O-acyl-ADP-D-ribose(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O1C(O)[C@H](OC(CCCC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> <smiles>O1C(O)[C@H](OC(CCCC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and 2-O-glutaryl-D-ribofuranos-5-yl as the sugar component. Its functional parent is ADP-D-ribose . It is a conjugate acid of 2''-O-glutaryl-ADP-D-ribose(3-) . It is also related to or classified as nucleotide-sugar  .


The molecule <smiles>O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCCCC</smiles> <smiles>O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCCCC</smiles> is A 1-(Z-alk-1-enyl)-sn-glycero-3-phosphoethanolamine in which the Z-alk-1-enyl group is specified as (1Z)-octadec-1-enyl. It is also related to or classified as 1-(Z-alk-1-enyl)-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>O1C(O)[C@H](OC(CCC(=O)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> <smiles>O1C(O)[C@H](OC(CCC(=O)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and 2-O-succinyl-D-ribofuranos-5-yl as the sugar component. Its functional parent is ADP-D-ribose . It is a conjugate acid of 2''-O-succinyl-ADP-D-ribose(3-) .  It is also related to or classified as nucleotide-sugar  . It is also related to or classified as hemisuccinate .


The molecule <smiles>N1=C(C[C@@H](C1)O)C(O)=O</smiles> <smiles>N1=C(C[C@@H](C1)O)C(O)=O</smiles> is A 4-hydroxy-1-pyrroline-2-carboxylic acid in which the 4-hydroxy group has S-configuration. It is a conjugate acid of (S)-4-hydroxy-1-pyrroline-2-carboxylate . It is also related to or classified as 4-hydroxy-1-pyrroline-2-carboxylic acid  .


The molecule <smiles>N1=C(C[C@@H](C1)O)C([O-])=O</smiles> <smiles>N1=C(C[C@@H](C1)O)C([O-])=O</smiles> is A 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as 1-pyrrolinecarboxylate , hydroxy monocarboxylic acid anion .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C(O)=O)CO</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C(O)=O)CO</smiles> is A glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is D-glyceric acid . It is a conjugate acid of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate . It is also related to or classified as glycoside  . It is also related to or classified as 3-hydroxy carboxylic acid , disaccharide derivative .


The molecule <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@@]11[C@H](C=C(C)[C@H]2C)\C=C\C[C@H](C)C(=O)[C@@H](C)\C=C\C1=O</smiles> <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@@]11[C@H](C=C(C)[C@H]2C)\C=C\C[C@H](C)C(=O)[C@@H](C)\C=C\C1=O</smiles> is A cytochalasan alkaloid found in Aspergillus clavatus. It has the role of Aspergillus metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , gamma-lactam , cytochalasan alkaloid .


The molecule <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)C\C=C(C)\C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C</smiles> <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)C\C=C(C)\C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C</smiles> is A cytochalasan alkaloid found in Aspergillus clavatus. It has the role of Aspergillus metabolite . It is also related to or classified as macrolide  .   It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , gamma-lactam , cytochalasan alkaloid .


The molecule <smiles>[C@@H]1([C@H](CC[NH2+]1)O)C([O-])=O</smiles> <smiles>[C@@H]1([C@H](CC[NH2+]1)O)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of cis-3-hydroxy-D-proline; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)O\C=C\[C@H](C)C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C</smiles> <smiles>[H][C@]12[C@H](CC3=CC=CC=C3)NC(=O)[C@]11OC(=O)O\C=C\[C@H](C)C(=O)[C@@H](C)C\C=C\[C@H]1C=C(C)[C@H]2C</smiles> is A cytochalasan alkaloid found in Aspergillus clavatus. It has the role of Aspergillus metabolite .    It is also related to or classified as macrocycle  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , cyclic carbonate ester , gamma-lactam , cytochalasan alkaloid .


The molecule <smiles>O1C(O)[C@H](OC(CC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> <smiles>O1C(O)[C@H](OC(CC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and 2-O-malonyl-D-ribofuranos-5-yl as the sugar component. Its functional parent is ADP-D-ribose . It is a conjugate acid of 2''-O-malonyl-ADP-D-ribose(3-) . It is also related to or classified as nucleotide-sugar  .


The molecule <smiles>C1=C(C(=C(C=C1C[C@@H](C(O)=O)N)O)OC)C</smiles> <smiles>C1=C(C(=C(C=C1C[C@@H](C(O)=O)N)O)OC)C</smiles> is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has the role of bacterial metabolite . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C([O-])=O</smiles> <smiles>C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 1,4-naphthoquinone-2-carboxylic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>C=12C(O)=CC(=C(C1C=CC=C2)O)C\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C</smiles> <smiles>C=12C(O)=CC(=C(C1C=CC=C2)O)C\C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C</smiles> is A member of the class of naphthalenediols that is naphthalene-1,4-diol substituted at position 2 by a phytyl group. Its functional parent is naphthalene-1,4-diol .  It is also related to or classified as naphthohydroquinone  . It is also related to or classified as naphthalenediols , olefinic compound .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C([O-])=O)CO</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C([O-])=O)CO</smiles> is A carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>[C@@H]1([C@H](CCN1)O)C(O)=O</smiles> <smiles>[C@@H]1([C@H](CCN1)O)C(O)=O</smiles> is A D-proline derivative that is D-proline monohydroxylated at position 3 (the cis-3-hydroxy-diastereomer). It has the role of bacterial metabolite . It has the role of human metabolite . It is also related to or classified as 3-hydroxyproline  . It is also related to or classified as D-proline derivative .


The molecule <smiles>C1=C(C(=C(C=C1C[C@@H](C([O-])=O)[NH3+])O)OC)C</smiles> <smiles>C1=C(C(=C(C=C1C[C@@H](C([O-])=O)[NH3+])O)OC)C</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-O-methyl-L-tyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)O)C)[H])[H]</smiles> is A 3-oxo Delta(4)-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor . It has the role of Escherichia coli metabolite . It has the role of bacterial xenobiotic metabolite .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 21-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C(O)=O</smiles> <smiles>C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. Its functional parent is 1,4-naphthoquinone . It is a conjugate acid of 1,4-naphthoquinone-2-carboxylate . It is also related to or classified as 1,4-naphthoquinones , dioxo monocarboxylic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 alpha-mycolate having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C76 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> is A C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C78 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> <smiles>C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC</smiles> is A C78 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>O=[13C](O)[13C@@H]([15NH2])[13CH]([13CH3])[13CH3]</smiles> <smiles>O=[13C](O)[13C@@H]([15NH2])[13CH]([13CH3])[13CH3]</smiles> is an L-alpha-amino acid that is L-valine in which all five carbons are (13)C isotopes while the nitrogen is the (15)N isotope.   It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as valine  . It is also related to or classified as (13)C-modified compound , (15)N-modified compound .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC</smiles> is A C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C79 alpha-mycolate having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC</smiles> is A C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C81 alpha-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>S1SC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1</smiles> <smiles>S1SC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1</smiles> is A member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is also related to or classified as organic disulfide  . It is also related to or classified as silyl ether  . It is also related to or classified as dithianes .


The molecule <smiles>[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C</smiles> <smiles>[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C</smiles> is A macrocyclic organosiloxane composed from seven units of dimethylsiloxane. It has the role of marine xenobiotic metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as organosiloxane .


The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C78 alpha-mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC</smiles> is A C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , monounsaturated fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C81 alpha-mycolic acid having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> <smiles>C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC</smiles> is A C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O</smiles> is A branched amino tetrasaccharide consisting of a linear trisaccharide derivative of alpha-L-fucose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) a beta-D-galactose residue. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O</smiles> <smiles>C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O</smiles> is A glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope.  It is also related to or classified as glucitol  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)NC(C)=O)O)NC(C)=O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is A branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is also related to or classified as hydroxy fatty acid anion , an alpha-mycolate .


The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1.[Cl-]</smiles> <smiles>C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>C(=O)([C@@H](N)CC([O-])=O)NCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-]</smiles> <smiles>C(=O)([C@@H](N)CC([O-])=O)NCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is also related to or classified as peptide anion .


The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC</smiles> is A C79 alpha-mycolate  having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite .  It is also related to or classified as very long-chain fatty acid anion  .  It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as mycolate , hydroxy fatty acid anion .


The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1</smiles> <smiles>C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1</smiles> is an iminium ion that is the cationic component of the histological dye 'ethyl violet'. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as iminium ion .


The molecule <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC</smiles> is A C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has the role of bacterial metabolite . It is a conjugate acid of (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate . It is also related to or classified as hydroxy fatty acid , mycolic acid .


The molecule <smiles>C(CC(CC(CCC(O)=O)=O)=O)(O)=O</smiles> <smiles>C(CC(CC(CCC(O)=O)=O)=O)(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is suberic acid which oxo groups replace the hydrogens at positions 3 and 5. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has the role of human metabolite . It is also related to or classified as alpha,omega-dicarboxylic acid , beta-diketone .


The molecule <smiles>C(=O)([C@@H](N)CC(O)=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O</smiles> <smiles>C(=O)([C@@H](N)CC(O)=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O</smiles> is A tripeptide composed of L-aspartic acid, glycine, and L-glutamic acid units joined in sequence. It is a conjugate acid of Asp-Gly-Glu(3-) . It is also related to or classified as tripeptide  .


The molecule <smiles>[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)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O)NC(C)=O)O)NC(C)=O)O</smiles> <smiles>[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)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>O1[C@H](OP(OP(=O)(OC[C@H]2O[C@@H](N3C=CC(NC3=O)=O)[C@@H]([C@@H]2O)O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C([O-])=O</smiles> <smiles>O1[C@H](OP(OP(=O)(OC[C@H]2O[C@@H](N3C=CC(NC3=O)=O)[C@@H]([C@@H]2O)O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C([O-])=O</smiles> is A UDP-L-iduronate(2-) in which the anomeric centre of the sugar component has beta-configuration; major species at pH 7.3. It is also related to or classified as UDP-L-iduronate(3-)  .


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)[O-])(=O)[O-]</smiles> is A CDP-3,6-dideoxy-D-mannose(2-) in which the anomeric centre of the sugar component has alpha-configuration; major species at pH 7.3. It is also related to or classified as CDP-3,6-dideoxy-D-mannose(2-)  .