anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'methylene green'. It is also related to or classified as organic cation .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C is an oxysterol that is 7-ketocholesterol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It has the role of human xenobiotic metabolite . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid , oxysterol .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O 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->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-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->3)-beta-D-galactosyl-(1->4)-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 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C(O)=O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C(O)=O)[H])[H])C)[H])C is A cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. It has the role of human xenobiotic metabolite . Its functional parent is cholesterol . It is a conjugate acid of (25R)-3beta-hydroxycholest-5-en-7-one-26-oate . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as monocarboxylic acid , steroid acid , cholestanoid , oxysterol .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([O-])=O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([O-])=O)[H])[H])C)[H])C is A steroid acid anion that is the conjugate base of (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as steroid acid anion .
The molecule C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (R)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is also related to or classified as N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide  .
The molecule O(C/C=C/CCC)C(=O)CC O(C/C=C/CCC)C(=O)CC is the propanoate ester of (2E)-hex-2-en-1-ol. It has the role of metabolite . It is also related to or classified as propanoate ester  .
The molecule C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C is an iminium ion obtained by protonation of the imino group of rosanilin free base. It is a conjugate acid of rosanilin free base . It is also related to or classified as iminium ion .
The molecule C(C(=O)OCCCCC)CC C(C(=O)OCCCCC)CC is the butyrate ester of pentan-1-ol. It has the role of metabolite . Its functional parent is pentan-1-ol . It is also related to or classified as butyrate ester  .
The molecule C1(=C(C=CC=C1)OC)OC[C@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O C1(=C(C=CC=C1)OC)OC[C@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is also related to or classified as N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide  .
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(C[C@H](CCCCC/C=C\CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCC/C=C\CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-3-hydroxyoleoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has the role of carcinogenic agent . It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as imine  . It is also related to or classified as substituted aniline .
The molecule [Cl-].C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C [Cl-].C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C is an organic chloride salt having 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium as the counterion.  It stains nuclei green and is sometimes used as a counterstain to red or purple primary stains. 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 C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([H])=O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([H])=O)[H])[H])C)[H])C is A 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. Its functional parent is cholesterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as steroid aldehyde , 26-oxo steroid , cholestanoid , oxysterol .
The molecule CCCCC(=CC(OCC)=O)[H] CCCCC(=CC(OCC)=O)[H] is the fatty acid ethyl ester of  2-heptenoic acid. It has the role of metabolite . Its functional parent is 2-heptenoic acid . It is also related to or classified as fatty acid ethyl ester  .
The molecule C1=C[C@]2(C([C@]2(C[C@@H]1C)[H])(C)C)[H] C1=C[C@]2(C([C@]2(C[C@@H]1C)[H])(C)C)[H] is A monoterpene that is bicyclo[4.1.0]hept-2-ene substituted by methyl groups at positions 4, 7 and 7 respectively (the 1R,4S,6S-stereoisomer). It has the role of metabolite . It is also related to or classified as monoterpene  .
The molecule C(CCO)SCCO C(CCO)SCCO is an aliphatic sulfide that is propan-1-ol substituted by a (2-hydroxyethyl)thio group at position 3. It has the role of metabolite .  It is also related to or classified as diol  . It is also related to or classified as aliphatic sulfide .
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(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule C(C(=O)OCC(C)C)CC C(C(=O)OCC(C)C)CC is A butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has the role of metabolite . It has the role of flavouring agent . Its functional parent is isobutanol . It is also related to or classified as butyrate ester  .
The molecule C1C[C@](CC[C@@]1(C(C)(C)C)[H])(C(O)=O)[H] C1C[C@](CC[C@@]1(C(C)(C)C)[H])(C(O)=O)[H] is A monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has the role of metabolite . It is also related to or classified as monocarboxylic acid .
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(C[C@H](CCCCC/C=C\CCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCC/C=C\CCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxyoleic acid. It is a conjugate acid of (3S)-3-hydroxyoleoyl-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 monounsaturated fatty acyl-CoA .
The molecule C1(=C(C=CC=C1)OC)OCC(CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O C1(=C(C=CC=C1)OC)OCC(CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O is an aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as monomethoxybenzene , N-alkylpiperazine , aromatic amide .
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(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=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 3-oxooleic acid. Its functional parent is oleic acid . It is a conjugate acid of 3-oxooleoyl-CoA(4-) . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .
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[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(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[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([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]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)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[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(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[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([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]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O)NC(C)=O)O)NC(C)=O)O is A branched amino oligosaccharide 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 N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule C1=CC(=CC=C1C(C)(C)C)C(OCC)=O C1=CC(=CC=C1C(C)(C)C)C(OCC)=O is A benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol. It has the role of metabolite . It is also related to or classified as benzoate ester .
The molecule C=1(C=CC=CC1)CS(=O)(=O)CS(=O)(=O)C C=1(C=CC=CC1)CS(=O)(=O)CS(=O)(=O)C is A member of the class of benzenes that is benzene substituted by a [(methanesulfonyl)methanesulfonyl]methyl group. It has the role of metabolite .  It is also related to or classified as sulfone  . It is also related to or classified as benzenes .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oic acid. It has the role of human metabolite . It is a conjugate acid of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z)-hexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as hexadecenoyl-CoA(4-)  .
The molecule S(C(=O)\C=C\C/C=C\CCCCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O S(C(=O)\C=C\C/C=C\CCCCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is an 2,3-trans-enoyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,5Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .
The molecule O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)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)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)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)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[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[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)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O[C@@]%16(C[C@@H]([C@H]([C@@](O%16)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O)NC(C)=O)O)NC(C)=O)O O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)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)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)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)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[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[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)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O[C@@]%16(C[C@@H]([C@H]([C@@](O%16)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O)NC(C)=O)O)NC(C)=O)O is A branched amino oligosaccharide that is a octadecasaccharide 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->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-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->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid. It has the role of human metabolite . It is a conjugate acid of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) . It is also related to or classified as cholestanoyl-CoA .
The molecule S(C(=O)\C=C\C/C=C\CCCCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O S(C(=O)\C=C\C/C=C\CCCCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-tetradecadienoic acid. It is a conjugate acid of (2E,5Z)-tetradecadienoyl-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 [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule S(C(=O)C[C@H](C/C=C\CCCCCCCC)O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O S(C(=O)C[C@H](C/C=C\CCCCCCCC)O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is A long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,5Z)-3-hydroxytetradec-5-enoic acid. It is a conjugate acid of (3S,5Z)-3-hydroxytetradec-5-enoyl-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 monounsaturated fatty acyl-CoA .
The molecule S(C(=O)CC(C/C=C\CCCCCCCC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O S(C(=O)CC(C/C=C\CCCCCCCC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is A 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (5Z)-3-oxotetradecenoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .