anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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 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 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 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C is A 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 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 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 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 C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O 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 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 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 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 C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C is A 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 CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O 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 C(C(C)C)(C(C)C)=O C(C(C)C)(C(C)C)=O 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 C1=CC=CC(=C1)CCOC(C2=NC(C(OCC(C)C)=O)=CC=C2)=O C1=CC=CC(=C1)CCOC(C2=NC(C(OCC(C)C)=O)=CC=C2)=O 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 [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 [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 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 OC(=O)CNC(O)=O OC(=O)CNC(O)=O 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 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 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 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 CCC/C=C/C=C/C(CC(O)=O)O CCC/C=C/C=C/C(CC(O)=O)O 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 C(CCCCCCCCCC)CCCCCCCC(OC)=O C(CCCCCCCCCC)CCCCCCCC(OC)=O 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 C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C 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 CCC/C=C/C=C/C(CC([O-])=O)O CCC/C=C/C=C/C(CC([O-])=O)O 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 [H+].[Cl-].CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O [H+].[Cl-].CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O is ranitidine hydrochloride. It has the role of drug allergen . It is also related to or classified as hydrochloride .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C is A 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 [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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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 [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 [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 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-)  .