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](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]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]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]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](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]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]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]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 an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(=O)OCCCC=C</smiles> <smiles>CC(=O)OCCCC=C</smiles> is an acetate ester of pent-4-en-1-ol. It has the role of metabolite . It is also related to or classified as acetate ester  .


The molecule <smiles>C(C[C@@H](CC(C([O-])=O)=O)O)C([O-])=O</smiles> <smiles>C(C[C@@H](CC(C([O-])=O)=O)O)C([O-])=O</smiles> is A 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is also related to or classified as 4-hydroxy-2-oxoheptanedioate  .


The molecule <smiles>CCOC(=O)C1(CC=C)CC1</smiles> <smiles>CCOC(=O)C1(CC=C)CC1</smiles> is A member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has the role of metabolite . It is also related to or classified as carboxylic ester  . It is also related to or classified as cyclopropanes .


The molecule <smiles>CCC(CC)CC=C</smiles> <smiles>CCC(CC)CC=C</smiles> is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has the role of metabolite . It is also related to or classified as alkene  .


The molecule <smiles>CC(C)CCOC(=O)C(C)O</smiles> <smiles>CC(C)CCOC(=O)C(C)O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid  with the hydroxy group of isoamylol. It has the role of metabolite . Its functional parent is isoamylol . Its functional parent is 2-hydroxypropanoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC1=C(CC#C)C(=O)C[C@@H]1OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C</smiles> <smiles>CC1=C(CC#C)C(=O)C[C@@H]1OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid and the hydroxy group of (4S)-4-hydroxy-3-methyl-2-(prop-2-yn-1-yl)cyclopent-2-en-1-one. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . It is also related to or classified as organochlorine compound  .   It is also related to or classified as enone  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as cyclic ketone , cyclopropanecarboxylate ester .


The molecule <smiles>CC(CCCC(C)(C)O)C=C</smiles> <smiles>CC(CCCC(C)(C)O)C=C</smiles> is A monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has the role of metabolite . It has the role of fragrance .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CCOC(C)C(C)=O</smiles> <smiles>CCOC(C)C(C)=O</smiles> is A methyl ketone that is butan-2-one substituted by an ethoxy group at position 3. It has the role of metabolite . It is also related to or classified as ether  . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCCCCCCCCCCCCI</smiles> <smiles>CCCCCCCCCCCCCCI</smiles> is an organoiodine compound that is tetradecane substituted by an iodo group at position 1. It has the role of metabolite . It is also related to or classified as organoiodine compound  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is also related to or classified as androstane conjugate , steroid sulfate oxoanion .


The molecule <smiles>CCCCCCCC(=O)OCCC(C)C</smiles> <smiles>CCCCCCCC(=O)OCCC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has the role of metabolite . Its functional parent is isoamylol . Its functional parent is octanoic acid . It is also related to or classified as fatty acid ester  .


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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](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](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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](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](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)(O)CCCC(=C)C=C</smiles> <smiles>CC(C)(O)CCCC(=C)C=C</smiles> is A monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively. It has the role of fragrance . It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C\C=C\C(C)C(C)=C</smiles> <smiles>C\C=C\C(C)C(C)=C</smiles> is an alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively. It has the role of metabolite . It is also related to or classified as alkadiene  .


The molecule <smiles>Nc1nnnn1N</smiles> <smiles>Nc1nnnn1N</smiles> is A member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has the role of metabolite . It is also related to or classified as aromatic amine , tetrazoles .


The molecule <smiles>CC(OC(C)=O)C=O</smiles> <smiles>CC(OC(C)=O)C=O</smiles> is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has the role of metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCCCCCCCC(=O)OC</smiles> <smiles>CCCCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester of undecanoic acid. It has the role of metabolite . Its functional parent is undecanoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CCCCCCCCCC#C</smiles> <smiles>CCCCCCCCCC#C</smiles> is A terminal acetylenic compound that is undecane carrying a triple bond at position 1. It has the role of metabolite . It is also related to or classified as alkyne  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>CC(C)CCOC(=O)C(C)C</smiles> <smiles>CC(C)CCOC(=O)C(C)C</smiles> is A fatty acid ester obtained by the formal condensation of isoamylol with  isobutyric acid. It has the role of metabolite . Its functional parent is isoamylol . Its functional parent is isobutyric acid . It is also related to or classified as fatty acid ester  .


The molecule <smiles>Cc1cc(ccc1NC(=O)c1cccc(Cl)c1C(=O)NC(C)(C)C#N)C(F)(C(F)(F)F)C(F)(F)F</smiles> <smiles>Cc1cc(ccc1NC(=O)c1cccc(Cl)c1C(=O)NC(C)(C)C#N)C(F)(C(F)(F)F)C(F)(F)F</smiles> is A dicarboxylic acid diamide obtained by formal condensation of the two carboxy groups of 2-chlorophthalic acid with the amino groups of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylaniline and 2-amino-2-methylpropanenitrile. It has the role of insecticide . It has the role of agrochemical . Its functional parent is phthalic acid . It is also related to or classified as nitrile  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as dicarboxylic acid diamide , aromatic amide , monochlorobenzenes .


The molecule <smiles>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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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](O[C@@H]5O[C@H](CO)[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](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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](O[C@@H]5O[C@H](CO)[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](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative consisting of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->3), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> is A 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide that is the (R)-enantiomer of fluxametamide. It is also related to or classified as 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]</smiles> is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has the role of human xenobiotic metabolite . Its functional parent is dehydroepiandrosterone . It is a conjugate acid of 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-) .  It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as steroid sulfate , androstanoid .


The molecule <smiles>CC(=O)C=CC12OC1(C)CCCC2(C)C</smiles> <smiles>CC(=O)C=CC12OC1(C)CCCC2(C)C</smiles> is an apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6. It has the role of metabolite . Its functional parent is beta-ionone . It is also related to or classified as epoxide  . It is also related to or classified as apo carotenoid monoterpenoid .


The molecule <smiles>CCCCCCOC(=O)CC</smiles> <smiles>CCCCCCOC(=O)CC</smiles> is A propanoate ester of hexan-1-ol. It has the role of metabolite . Its functional parent is hexan-1-ol . It is also related to or classified as fatty acid ester  . It is also related to or classified as propanoate ester  .


The molecule <smiles>CCCCCC(=O)OCCC(C)C</smiles> <smiles>CCCCCC(=O)OCCC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has the role of metabolite . It has the role of fragrance . Its functional parent is isoamylol . It is also related to or classified as hexanoate ester  .


The molecule <smiles>S(=O)(=O)(NC(=O)C1=CN2C=C(C=C(C2=N1)Cl)C(F)(F)F)C=3C=C(C=CC3Cl)OC</smiles> <smiles>S(=O)(=O)(NC(=O)C1=CN2C=C(C=C(C2=N1)Cl)C(F)(F)F)C=3C=C(C=CC3Cl)OC</smiles> is A member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has the role of nematicide . It has the role of agrochemical .  It is also related to or classified as monocarboxylic acid amide  .     It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as monomethoxybenzene , organofluorine pesticide , imidazopyridine , aromatic amide , monochlorobenzenes .


The molecule <smiles>CC(=O)N[C@H]1C(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](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](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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=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](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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](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](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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=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](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino nonasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>CCOC(=O)CC=CCC</smiles> <smiles>CCOC(=O)CC=CCC</smiles> is A fatty acid ethyl ester of 3-hexenoic acid. It has the role of metabolite . Its functional parent is 3-hexenoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NO[C@@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NO[C@@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> is A 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide that is the (S)-enantiomer of fluxametamide. It is also related to or classified as 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide  .


The molecule <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NOC(C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> <smiles>CON=CNC(=O)c1ccc(cc1C)C1=NOC(C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid with the amino group of N-methoxymethanimidamide.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as ether  . It is also related to or classified as organofluorine compound  . It is also related to or classified as formamidines  . It is also related to or classified as benzamides , isoxazoline .


The molecule <smiles>CCCCCCCCCCCCCCCN</smiles> <smiles>CCCCCCCCCCCCCCCN</smiles> is an alkylamine that is pentadecane substituted by an amino group at position 1. It is also related to or classified as alkylamine  .


The molecule <smiles>CCCCCCCCSC(C)=O</smiles> <smiles>CCCCCCCCSC(C)=O</smiles> is A thioacetate ester of octane-1-thiol. It has the role of metabolite . It is also related to or classified as thioacetate ester  .


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](O)CCCCCCCCCCCCCCCCCCC)=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](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-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 3-hydroxydocosanoyl-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](O)CCCCCCCCCCCCCCCCCCC)=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](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxydocosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxydocosanoic acid. It is a conjugate acid of (3S)-3-hydroxydocosanoyl-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 3-hydroxydocosanoyl-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)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=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](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxytetracosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxytetracoscanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxytetracosanoyl-CoA(4-)  .


The molecule <smiles>C1CSC1</smiles> <smiles>C1CSC1</smiles> is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atoms and 1 sulfur atom. It has the role of metabolite . It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>CCCCC(=O)C=C</smiles> <smiles>CCCCC(=O)C=C</smiles> is an enone that is hept-1-ene substituted by an oxo group at position 3. It has the role of fungal metabolite . It is also related to or classified as enone  .


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)C[C@@H](O)CCCCCCCCCCCCCCCCC)=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)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a conjugate acid of (3S)-3-hydroxyicosanoyl-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 3-hydroxyicosanoyl-CoA  .


The molecule <smiles>CC(C=O)C1CCC(C)=CC1</smiles> <smiles>CC(C=O)C1CCC(C)=CC1</smiles> is A monoterpenoid that is propanal substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has the role of metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CCCCCCOC(=O)CCC</smiles> <smiles>CCCCCCOC(=O)CCC</smiles> is A fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has the role of animal metabolite . Its functional parent is butyric acid . Its functional parent is hexan-1-ol . It is also related to or classified as fatty acid ester  .


The molecule <smiles>COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C(\C)C#N)C2(C)C)c(F)c1F</smiles> <smiles>COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C(\C)C#N)C2(C)C)c(F)c1F</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as nitrile  . It is also related to or classified as ether  . It is also related to or classified as carboxylic ester  . It is also related to or classified as organofluorine insecticide , cyclopropanes , tetrafluorobenzene .


The molecule <smiles>CC(=O)N[C@H]1C(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](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](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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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](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](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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino decasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


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](O)CCCCCCCCCCCCCCCCCCCCC)=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](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxytetracosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxytetracosanoic acid. It is a conjugate acid of (3S)-3-hydroxytetracosanoyl-CoA(4-) . It is also related to or classified as 3-hydroxytetracosanoyl-CoA(4-)  .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is A 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. Its functional parent is androst-4-ene-3,17-dione . It is also related to or classified as 17-oxo steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 6beta-hydroxy steroid .


The molecule <smiles>CC(C)=CC\C=C(\C)C=C</smiles> <smiles>CC(C)=CC\C=C(\C)C=C</smiles> is A beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). It has the role of plant metabolite . It is also related to or classified as beta-ocimene  .


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)C[C@@H](O)CCCCCCCCCCCCCCCCC)=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)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxyicosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyicoscanoyl-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 3-hydroxyicosanoyl-CoA(4-)  .


The molecule <smiles>COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C/C)C2(C)C)c(F)c1F</smiles> <smiles>COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\C=C/C)C2(C)C)c(F)c1F</smiles> is A carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . It is also related to or classified as ether  . It is also related to or classified as carboxylic ester  . It is also related to or classified as organofluorine insecticide , cyclopropanes , tetrafluorobenzene .


The molecule <smiles>CON(C(C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> <smiles>CON(C(C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine.  It is also related to or classified as trichlorobenzene  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , aromatic amide .


The molecule <smiles>O(C(CCCCCCCCC)=O)CC(C)C</smiles> <smiles>O(C(CCCCCCCCC)=O)CC(C)C</smiles> is A decanoate ester obtained by the formal condensation of the carboxy group of decanoc acid (capric acid) with the alcoholic hydroxy group of isobutanol. It has the role of metabolite . Its functional parent is isobutanol . It is also related to or classified as decanoate ester  .


The molecule <smiles>CC(=O)N[C@H]1C(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@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@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@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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@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@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@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked 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 and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC\C=C\CC(C)=O</smiles> <smiles>CC\C=C\CC(C)=O</smiles> is A methyl ketone heptan-2-one carrying a double bond at position 4. It has the role of metabolite . It is also related to or classified as methyl ketone , olefinic compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is also related to or classified as amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>CCCC(=O)C(C)=O</smiles> <smiles>CCCC(=O)C(C)=O</smiles> is an alpha-diketone that is hexane substituted by oxo groups at positions 2 and 3 respectively. It has the role of metabolite . It is also related to or classified as alpha-diketone .


The molecule <smiles>CCCC=CCCC(=O)OCC</smiles> <smiles>CCCC=CCCC(=O)OCC</smiles> is A fatty acid ethyl ester of 4-octenoic acid. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CC(=O)CCCCC=C</smiles> <smiles>CC(=O)CCCCC=C</smiles> is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has the role of metabolite . It is also related to or classified as methyl ketone , olefinic compound .


The molecule <smiles>CC(O)CCCCC=C</smiles> <smiles>CC(O)CCCCC=C</smiles> is an olefinic compound that octan-2-ol carrying a double bond at position 7. It has the role of metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as olefinic compound .


The molecule <smiles>CC1CC(=O)OC1=O</smiles> <smiles>CC1CC(=O)OC1=O</smiles> is A tetrahydrofurandione that is succinic anhydride substituted by  a methyl group at position 3. It has the role of metabolite . Its functional parent is succinic anhydride . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .


The molecule <smiles>CCCCCCCCC1=CC=CO1</smiles> <smiles>CCCCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan substituted by an octyl group at position 2. It has the role of flavouring agent . It has the role of mammalian metabolite . It has the role of plant metabolite . It has the role of Maillard reaction product . It is also related to or classified as furans .


The molecule <smiles>Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1</smiles> <smiles>Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group  of (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has the role of pyrethroid ester insecticide . It is also related to or classified as carboxylic ester  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as cyclopropanes .


The molecule <smiles>CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> <smiles>CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide that is the (S)-enantiomer of pydiflumetofen. It is also related to or classified as 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide  .


The molecule <smiles>CON([C@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> <smiles>CON([C@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F</smiles> is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide that is the (R)-enantiomer of pydiflumetofen. It is also related to or classified as 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide  .


The molecule <smiles>CCCCCCC1=C(CC(O)=O)C(=O)OC1=O</smiles> <smiles>CCCCCCC1=C(CC(O)=O)C(=O)OC1=O</smiles> is A cyclic dicarboxylic anhydride that is furan-2,5-dione substituted by at position 3 by a  carboxymethyl group and a hexyl group at position 4. It has the role of metabolite . It is also related to or classified as furans , dioxo monocarboxylic acid , cyclic dicarboxylic anhydride .


The molecule <smiles>CC1OC(C)C(C)O1</smiles> <smiles>CC1OC(C)C(C)O1</smiles> is A dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has the role of metabolite . It is also related to or classified as dioxolane .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4([C@H](C[C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4([C@H](C[C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as phenols  . It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC(C)OCC(C)=O</smiles> <smiles>CC(C)OCC(C)=O</smiles> is A methyl ketone that is acetone substituted by an  isopropoxy group at position 1. It has the role of metabolite . It is also related to or classified as ether  . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCCCCCC(CC)c1ccccc1</smiles> <smiles>CCCCCCCC(CC)c1ccccc1</smiles> is A member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has the role of metabolite . It is also related to or classified as benzenes .


The molecule <smiles>C1=C2C(C[C@H]([C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])O)=CC(=C1)O</smiles> <smiles>C1=C2C(C[C@H]([C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])O)=CC(=C1)O</smiles> is A 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has the role of human xenobiotic metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid .


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


The molecule <smiles>CC(C#N)C(C)=O</smiles> <smiles>CC(C#N)C(C)=O</smiles> is A methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has the role of metabolite . Its functional parent is butan-2-one . It is also related to or classified as nitrile  . It is also related to or classified as methyl ketone .


The molecule <smiles>CC(CO)CCC=C(C)C</smiles> <smiles>CC(CO)CCC=C(C)C</smiles> is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as olefinic compound .


The molecule <smiles>Cc1ccc2c(CCCC2(C)C)c1</smiles> <smiles>Cc1ccc2c(CCCC2(C)C)c1</smiles> is A member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has the role of metabolite . It is also related to or classified as ortho-fused bicyclic hydrocarbon , tetralins .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O</smiles> is A N-acylglycine in which the acyl group is specified as icosanoyl. Its functional parent is icosanoic acid . It is also related to or classified as N-acylglycine  .


The molecule <smiles>COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> <smiles>COc1cc2CCN(Cc2cc1OC)C(=O)\C=C\c1c(-c2ccccc2)n(C)c2ncccc12</smiles> is an enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid. It has the role of Smad3 inhibitor . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as monocarboxylic acid amide  .   It is also related to or classified as enamide  . It is also related to or classified as isoquinolines , aromatic ether , pyrrolopyridine .


The molecule <smiles>CCCCCCCCCC\C=C\C</smiles> <smiles>CCCCCCCCCC\C=C\C</smiles> is an alkene that is tridecane carrying a double bond at position 2. It has the role of metabolite . It is also related to or classified as alkene  .


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


The molecule <smiles>C1Cc2ccccc2O1</smiles> <smiles>C1Cc2ccccc2O1</smiles> is A member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has the role of metabolite . It is also related to or classified as 1-benzofurans .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](C[C@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](C[C@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O</smiles> is A 6alpha-hydroxy steroid that is estrone substituted by an alpha-hydroxy group at position 6. It has the role of human urinary metabolite . Its functional parent is estrone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 3-hydroxy steroid , 6alpha-hydroxy steroid .


The molecule <smiles>O=Cc1ccoc1</smiles> <smiles>O=Cc1ccoc1</smiles> is an aldehyde that is furan substituted by a formyl group at position 3. It has the role of metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as furans .


The molecule <smiles>CC(=C)C=CC=C(C)C=C</smiles> <smiles>CC(=C)C=CC=C(C)C=C</smiles> is an alkatetraene that is 1,3,5,7-octatetraene substituted by methyl groups at positions 2 and 6 respectively. It has the role of metabolite . It is also related to or classified as alkatetraene  .


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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](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](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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](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](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two N-acetyl-alpha-D-galactosaminyl-(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 are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>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](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</smiles> <smiles>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](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</smiles> 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 Nacetyl-beta-D-glucosaminyl residue, together with two N-acetyl-alpha-neuraminyl-(2->3)-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 <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a linear alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>[C@H]1([C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H])O</smiles> <smiles>[C@H]1([C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H])O</smiles> is A 17-oxo steroid that is estrone substituted by an alpha-hydroxy group at position 15. It has the role of human xenobiotic metabolite . It has the role of fungal xenobiotic metabolite . Its functional parent is estrone . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)[C@@H](C3)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)[C@@H](C3)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 6. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is estrone . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid , 6beta-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](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[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](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[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](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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 an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


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


The molecule <smiles>O=Cc1ccsc1</smiles> <smiles>O=Cc1ccsc1</smiles> is an aldehyde that is thiophene substituted by a formyl group at position 3. It has the role of metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as thiophenes .


The molecule <smiles>CC(C1OCCO1)c1ccccc1</smiles> <smiles>CC(C1OCCO1)c1ccccc1</smiles> is A dioxolane that is 1,3-dioxolane substituted by a 1-phenylethyl group at position 2. It has the role of metabolite . It is also related to or classified as benzenes , dioxolane , cyclic acetal .


The molecule <smiles>[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1</smiles> <smiles>[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1</smiles> is an organic chloride salt composed of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium), zinc and chloride ions in a ratio of 1:1:4. Used for detection of marijuana metabolites in urine. It has the role of histological dye . It is also related to or classified as zinc molecular entity , organic chloride salt .


The molecule <smiles>Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(C)c1</smiles> <smiles>Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(C)c1</smiles> is A naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has the role of sodium channel blocker . It has the role of teratogenic agent . It is a conjugate acid of Evans blue(4-) . It is also related to or classified as azobenzenes  .      It is also related to or classified as primary arylamine  . It is also related to or classified as biphenyls , naphthols , naphthalenesulfonic acid , aminonaphthalene , bis(azo) compound .


The molecule <smiles>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](O[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]4O)[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]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]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</smiles> <smiles>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](O[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]4O)[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]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]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</smiles> is A branched amino oligosaccharide that is a pentasaccharide 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->4)-alpha-D-mannosyl(1->6) linear  tetrasaccharide chain [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1</smiles> <smiles>COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1</smiles> is the aromatic diazonium ion formed from diazotisation of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diamine. It has the role of histological dye . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>N=C=N</smiles> <smiles>N=C=N</smiles> is A carbodiimide in which both nitrogens are unsubstituted. It is also related to or classified as carbodiimide  .


The molecule <smiles>O[C@@H]1COC(=O)[C@@H]1O</smiles> <smiles>O[C@@H]1COC(=O)[C@@H]1O</smiles> is A butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4R-diastereomer).  It is also related to or classified as diol  . It is also related to or classified as butan-4-olide .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@H]1O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@H]1O)C)[H])[H])[H]</smiles> is A 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. It has the role of estrogen . It has the role of human xenobiotic metabolite . Its functional parent is estrone . It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C</smiles> <smiles>CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C</smiles> is an organic cation that is phenothiazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'. It is also related to or classified as organic cation .


The molecule <smiles>[Cl-].CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> <smiles>[Cl-].CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. 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>[Cl-].CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C</smiles> <smiles>[Cl-].CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C</smiles> is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has the role of antidepressant . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of drug metabolite . It has the role of fluorochrome . It has the role of histological dye . It has the role of cardioprotective agent . It is also related to or classified as organic chloride salt .


The molecule <smiles>[Cl-].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12</smiles> <smiles>[Cl-].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12</smiles> is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as iminium salt , organic chloride salt .


The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1</smiles> <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1</smiles> is A carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has the role of anticoronaviral agent . It has the role of immunosuppressive agent . It has the role of prodrug . It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor . Its functional parent is mycophenolic acid . Its functional parent is 2-(morpholin-4-yl)ethanol . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> <smiles>CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'. It is also related to or classified as organic cation .


The molecule <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12</smiles> <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12</smiles> is an iminium ion that forms the cationic portion of the histological dye 'victoria blue 4R'. It is also related to or classified as iminium ion .


The molecule <smiles>CNc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> <smiles>CNc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'. It is also related to or classified as organic cation .


The molecule <smiles>[Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1</smiles> <smiles>[Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1</smiles> is an organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion.  It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques. It has the role of diagnostic agent . 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>[Cl-].CNc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> <smiles>[Cl-].CNc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. 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>CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12</smiles> <smiles>CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12</smiles> is an iminium ion that forms the cationic portion of the histological dye 'night blue'. It is also related to or classified as iminium ion .


The molecule <smiles>CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1</smiles> <smiles>CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1</smiles> is an organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a  histological dye. It is also related to or classified as organic cation .


The molecule <smiles>[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12</smiles> <smiles>[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12</smiles> is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as iminium salt , organic chloride salt .


The molecule <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12</smiles> <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12</smiles> is an iminium ion that forms the cationic portion of the histological dye 'victoria blue B'. It is also related to or classified as iminium ion .


The molecule <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=CC(=CC3)N.Cl</smiles> <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=CC(=CC3)N.Cl</smiles> is A hydrochloride that is the monohydrochloride of 4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as hydrochloride .


The molecule <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C</smiles> <smiles>CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C</smiles> is an iminium ion that forms the cationic portion of the histological dye 'methyl green'. It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as iminium ion .


The molecule <smiles>[Cl-].[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C</smiles> <smiles>[Cl-].[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C</smiles> is an iminium salt composed of (4-{[4-(dimethylamino)phenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as quaternary ammonium salt , iminium salt , organic chloride salt .


The molecule <smiles>Cl.C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C</smiles> <smiles>Cl.C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C</smiles> is A hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and magenta II. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as hydrochloride .


The molecule <smiles>[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12</smiles> <smiles>[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12</smiles> is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as iminium salt , organic chloride salt .


The molecule <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C</smiles> <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C</smiles> is an iminium ion obtained by protonation of the imino group of magenta II free base. It is a conjugate acid of magenta II free base . It is also related to or classified as iminium ion .


The molecule <smiles>C=1C=CC2=C(C1)C(C(=CO2)C(=NNC(C=3C=CC=NC3)=O)[H])=O</smiles> <smiles>C=1C=CC2=C(C1)C(C(=CO2)C(=NNC(C=3C=CC=NC3)=O)[H])=O</smiles> is A carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has the role of signal transducer and activator of transcription 5 protein inhibitor .   It is also related to or classified as carbohydrazide  . It is also related to or classified as chromones , pyridines .


The molecule <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C.Cl</smiles> <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C.Cl</smiles> is A hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C</smiles> <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'magenta II'. 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 <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=[NH2+])C=C2)C)C=3C=C(C(=CC3)N)C</smiles> <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=[NH2+])C=C2)C)C=3C=C(C(=CC3)N)C</smiles> is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of new fuchsin free base . It is also related to or classified as iminium ion .


The molecule <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C</smiles> <smiles>C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C</smiles> is an imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'. 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 <smiles>C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C</smiles> <smiles>C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</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->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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O</smiles> <smiles>C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O</smiles> 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 <smiles>O(C/C=C/CCC)C(=O)CC</smiles> <smiles>O(C/C=C/CCC)C(=O)CC</smiles> 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 <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C</smiles> <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C</smiles> 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 <smiles>C(C(=O)OCCCCC)CC</smiles> <smiles>C(C(=O)OCCCCC)CC</smiles> 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 <smiles>C1(=C(C=CC=C1)OC)OC[C@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O</smiles> <smiles>C1(=C(C=CC=C1)OC)OC[C@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O</smiles> 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 <smiles>[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</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(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</smiles> 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 <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C</smiles> <smiles>C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C</smiles> 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 <smiles>[Cl-].C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C</smiles> <smiles>[Cl-].C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>CCCCC(=CC(OCC)=O)[H]</smiles> <smiles>CCCCC(=CC(OCC)=O)[H]</smiles> 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 <smiles>C1=C[C@]2(C([C@]2(C[C@@H]1C)[H])(C)C)[H]</smiles> <smiles>C1=C[C@]2(C([C@]2(C[C@@H]1C)[H])(C)C)[H]</smiles> 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 <smiles>C(CCO)SCCO</smiles> <smiles>C(CCO)SCCO</smiles> 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 <smiles>[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</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(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> 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 <smiles>C(C(=O)OCC(C)C)CC</smiles> <smiles>C(C(=O)OCC(C)C)CC</smiles> 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 <smiles>C1C[C@](CC[C@@]1(C(C)(C)C)[H])(C(O)=O)[H]</smiles> <smiles>C1C[C@](CC[C@@]1(C(C)(C)C)[H])(C(O)=O)[H]</smiles> 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 <smiles>[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</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(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</smiles> 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 <smiles>C1(=C(C=CC=C1)OC)OCC(CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O</smiles> <smiles>C1(=C(C=CC=C1)OC)OCC(CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O</smiles> 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 <smiles>[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</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(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=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 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 <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[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</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[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</smiles> 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 <smiles>C1=CC(=CC=C1C(C)(C)C)C(OCC)=O</smiles> <smiles>C1=CC(=CC=C1C(C)(C)C)C(OCC)=O</smiles> 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 <smiles>C=1(C=CC=CC1)CS(=O)(=O)CS(=O)(=O)C</smiles> <smiles>C=1(C=CC=CC1)CS(=O)(=O)CS(=O)(=O)C</smiles> 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 <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)/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</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)/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</smiles> 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 <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(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 <smiles>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</smiles> <smiles>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</smiles> 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 <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)[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</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)[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</smiles> 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 <smiles>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</smiles> <smiles>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</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,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 <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)[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</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)[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</smiles> 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 <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 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 <smiles>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</smiles> <smiles>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</smiles> 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-)  .


The molecule <smiles>C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> is A very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as mycolate , branched-chain fatty acid anion , hydroxy fatty acid anion .


The molecule <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)/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</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)/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</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of  (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>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</smiles> <smiles>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</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 (5Z)-3-oxotetradecenoic acid. It is a conjugate acid of (5Z)-3-oxotetradecenoyl-CoA(4-) .  It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> <smiles>C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC</smiles> is A 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has the role of bacterial metabolite . It is a conjugate acid of dihydroxy mycolate . It is also related to or classified as ultra-long-chain fatty acid  .  It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as mycolic acid .


The molecule <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/CCCCCCCCCC)=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/CCCCCCCCCC)=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 (3E)-tetradecenoic acid. It is a conjugate acid of (3E)-tetradecenoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <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/CCCCCCCCCC)=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/CCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3E)-tetradecenoyl-CoA; major species at pH 7.3. It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <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 (S)-prasugrel. It is a conjugate acid of (S)-prasugrel . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <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 (R)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It is also related to or classified as hydrochloride .