mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2</smiles> is a sulfoxide that is the S-oxide of biotin. It has a role as a metabolite. It is a member of biotins and a sulfoxide. It is a conjugate acid of a biotinate sulfoxide(1-).
The molecule <smiles>C[C@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is a GDP-sugar having beta-L-colitose as the sugar fragment. It derives from a colitose. It is a conjugate acid of a GDP-beta-L-colitose(2-).
The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])N</smiles> is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is a conjugate base of a fructosyllysine.
The molecule <smiles>C(CC(=O)N)C(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group. It is a conjugate base of a glutamine.
The molecule <smiles>CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NO[C@H](C4)C5=C(C=CC=C5F)F)C(F)(F)F</smiles> is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has R configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (S)-oxathiapiprolin.
The molecule <smiles>C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O</smiles> is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluoromethyl)phenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has a role as a potassium channel opener. It is a member of benzimidazoles, a member of phenols and a member of (trifluoromethyl)benzenes.
The molecule <smiles>CC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a 3-methylmalic acid.
The molecule <smiles>S1C(=NC(C1)/C=C\CC\C=C\C=C\CCC(OC)CC=C)[C@]2([C@H](C2)C)[H]</smiles> is Curacin D. It is also related to or classified as organosulfur compound, organonitrogen compound, heterocyclic compound.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)[O-])CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-])CCC(=O)[O-].[Fe]</smiles> is a cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has a role as a cofactor. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a Fe-coproporphyrin III.
The molecule <smiles>CC[C@H](C)C(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O</smiles> is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, a proteasome inhibitor, an antineoplastic agent, a bacterial metabolite and a fungal metabolite. It is a macrocycle, a lactam, a secondary alcohol, a tertiary alcohol, a member of indoles and a member of phenols.
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C(=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of benzoic acids and a member of phenyl acetates.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a hexadecanoic acid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antibacterial agent and a metabolite. It is a neohesperidoside, a disaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a luteolin.
The molecule <smiles>C1=CC=C(C(=C1)OC2=C(C=C(C=C2)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines.
The molecule <smiles>N1C2=C(N=C1)C(N=CN2O)=O</smiles> is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has the role of metabolite. It has the role of alarm pheromone. It is also related to or classified as hydroxylamines, oxopurine, purine N-oxides.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#10 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhos#10 and a (3R)-3,9-dihydroxynonanoic acid.
The molecule <smiles>CCC[NH2+][C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC</smiles> is an organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin.
The molecule <smiles>COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)Cl</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of pyrimidines, an organochlorine pesticide, an aromatic ether and a sulfamoylbenzoate.
The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC</smiles> is A leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R)-hydroxy substituents. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is a conjugate acid of leukotriene B5(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, dihydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dioleoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dioleoyl phosphatidic acid.
The molecule <smiles>C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine zwitterion that has (R)-configuration. It is also related to or classified as 1,2-distearoylphosphatidylethanolamine zwitterion .
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O</smiles> is a tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a conjugate base of a hyocholic acid.
The molecule <smiles>C1=CN(C=N1)CC(C(=O)O)O</smiles> is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and an imidazolyl carboxylic acid. It derives from a rac-lactic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)CO[C@@H]5OC[C@@](O)([C@H]5O)CO</smiles> is Daidzein 7-O-apiosyl-(1->6)-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a decanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
The molecule <smiles>C[C@@H]1[C@H]([C@H]2[C@@H]([C@@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC</smiles> is a neolignan with formula C23H28O6, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan, a dimethoxybenzene and an acetate ester.
The molecule <smiles>CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O</smiles> is a monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an isovaleric acid.
The molecule <smiles>CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O</smiles> is a prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has a role as a metabolite, an electrophilic reagent and an insulin-sensitizing drug. It derives from a prostaglandin J2. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J2(1-).
The molecule <smiles>CNCCC1=CC=C(C=C1)OC</smiles> is a secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has a role as a metabolite. It is a secondary amino compound and an aromatic ether. It derives from a 4-methoxyphenylethylamine, a N-methyltyramine and a tyramine.
The molecule <smiles>O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC</smiles> is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as icosanoid anion.
The molecule <smiles>C[C@H](C(=O)O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O</smiles> is the pyranose form of N-acetylmuramic acid. It derives from a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a mannotriose that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->4)-alpha-D-Manp and an alpha-D-Manp-(1->2)-alpha-D-Manp.
The molecule <smiles>C([C@H](OC)[C@@H](C)/C=C(\C)/C=C/[C@@]1(NC([C@H](CC=2C=3C=CC=CC3NC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=4C=CC=CC4</smiles> is A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has the role of xenobiotic. It has the role of bacterial metabolite. It has the role of environmental contaminant. It is also related to or classified as microcystin.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, a member of catechols and a carboxylic ester. It derives from a shikimic acid and a trans-caffeic acid. It is a conjugate acid of a 5-[(E)-caffeoyl]shikimate.
The molecule <smiles>C(N)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of an (aminomethyl)phosphonate(1-).
The molecule <smiles>CC[C@H](C)[C@H](CC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-1 (VI'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain. It is an organic molecular entity and a mycolate.
The molecule <smiles>CCCCCC(C(C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid.
The molecule <smiles>CCCCC/C=C\\C=C\\C(CCCCCCCC(=O)O)O</smiles> is a HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a 9-HODE(1-).
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has a role as an Escherichia coli metabolite.
The molecule <smiles>COC(=O)C1=CC(=C(C=C1)O)O</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.
The molecule <smiles>CC1=C(OC(=O)C(=C1[O-])C)CC/C(=C/C(=C/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)/C)/C</smiles> is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is a conjugate base of a demethyldeoxyspectinabilin.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]2[C@H]1C)C)C</smiles> is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and an ether. It derives from a hydride of an ursane.
The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=N)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O</smiles> is a member of the class of phenoxazines that is 3-imino-1,9-dimethyl-3H-phenoxazine carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is an aromatic amine, a phenoxazine, a polyphenol, a member of resorcinols and a ketimine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is an optically active form of 1,2-distearoylphosphatidylethanolamine having (R)-configuration. It has the role of mouse metabolite. It is also related to or classified as 1,2-distearoylphosphatidylethanolamine .
The molecule <smiles>C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CCCNC(=N)N)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2</smiles> is A microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has the role of xenobiotic. It has the role of bacterial metabolite. It has the role of environmental contaminant. It is also related to or classified as microcystin, organic molecular entity.
The molecule <smiles>CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C\\C)/C(C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C</smiles> is a bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has a role as a phytochrome chromophore.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)[O-])NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is a peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite, an antihypertensive agent, a cardioprotective agent and a rat metabolite. It is a tautomer of an angiotensin (1-9).
The molecule <smiles>CCCCCCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(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 long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-tetradecenoyl-CoA(4-).
The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)[O-])[NH3+])O)O</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3. It is an enantiomer of a L-dopa zwitterion. It is a tautomer of a D-dopa.
The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O</smiles> is a cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is an organic disulfide and a cholesteryl 6-O-acyl-beta-D-galactoside.
The molecule <smiles>CC(C)CCCCCCC(=O)NCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CNC(=O)CCCC/C=C/C(C)C)OC)O</smiles> is a capsaicinoid that is a dimer obtained by replacement of the hydrogen at position 5' of capsaicin with 6'',7''-dihydrocapsaicin. It is isolated from the dried fruits of Capsicum annuum and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a capsaicinoid, a member of biphenyls, a monocarboxylic acid amide and a member of guaiacols.
The molecule <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of streptomycin 6-phosphate. It is also related to or classified as organic cation.
The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O</smiles> is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.
The molecule <smiles>C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O</smiles> is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilicon compound and a tertiary alcohol.
The molecule <smiles>C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CC=2C=CC=CC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=3C=CC=CC3</smiles> is A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-phenylalanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has the role of xenobiotic. It has the role of bacterial metabolite. It has the role of environmental contaminant. It is also related to or classified as microcystin.
The molecule <smiles>CCCCCCCOC1=CC2=C(C=C1/C(=C/C3=CC=C(C=C3)C(=O)O)/C)C(CCS2(=O)=O)(C)C</smiles> is a thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a heptyloxy group, while the hydrogen at position 6 is replaced by a 1-phenylprop-1-en-2-yl group, the phenyl group of which is substituted at the para position by a carboxy group. It is a selective antagonist for retinoic acid receptor alpha. It has a role as a retinoic acid receptor alpha antagonist and an apoptosis inducer. It is a thiochromane, a sulfone, a member of benzoic acids and an aromatic ether.
The molecule <smiles>C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]</smiles> is the organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders. It has a role as a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor, a neuroprotective agent and an orphan drug. It contains a 4-phenylbutyrate.
The molecule <smiles>CC(C)(C)C1CCC(CC1)C(=O)O</smiles> is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane.