jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O
The molecule is a tripeptide composed of L-threonine, L-alanine, and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-histidine and a L-alanine.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).
SMILES: COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O)O
The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is a conjugate base of a pratensein.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=NC4=O)N)C)O
The molecule is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and 5-methyldeoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
SMILES: CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O
The molecule is a methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pergolide(1+).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O
The molecule is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)C
The molecule is a monohydroxybenzoic acid. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a 4-hydroxy-3-all-trans-hexaprenylbenzoate.
SMILES: C1=CN=C(N=C1C(=O)S)C(=O)S
The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is a monothiocarboxylic acid and a member of pyrimidines.
SMILES: C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-dihydrocamalexic acid. It is an enantiomer of a (R)-dihydrocamalexate.
SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O
The molecule is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).
SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)/C(=C/C)/C)O)OC(=O)[C@@H](C)CC)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7O1)C)O)O)CO)O)CO)O)O
The molecule is a resin glycoside that is the hexasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a hexasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.
SMILES: [Cl-].[Cl-].[Ba+2]
The molecule is the inorganic dichloride salt of barium. It has a role as a potassium channel blocker. It is an inorganic chloride and a barium salt.
SMILES: CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)O
The molecule is a hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and a hydroperoxy fatty acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc and an alpha-D-Galp-(1->4)-beta-D-Galp.
SMILES: C1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3O)O)O)O
The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2', 4' and 5'. It has a role as a plant metabolite.
SMILES: CCC(C)SP(=O)(OCC)SC(C)CC
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nematicide and an agrochemical.
SMILES: C([C@@H](C(=O)O)N)OP(=O)(O)O
The molecule is the L-enantiomer of O-phosphoserine. It has a role as an EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, an EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor and a mouse metabolite. It is a conjugate acid of an O-phosphonato-L-serine(2-). It is an enantiomer of an O-phospho-D-serine.
SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
The molecule is a nitrate ester and a glucitol derivative. It has a role as a vasodilator agent and a nitric oxide donor.
SMILES: C(Cl)Cl
The molecule is a member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40℃, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has a role as a polar aprotic solvent, a carcinogenic agent and a refrigerant. It is a member of chloromethanes and a volatile organic compound.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a disacccharide consisting of beta-D-galactopyranose and alpha-D-glucopyranose linked in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-glucose.
SMILES: CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate. Major structure at pH 7.3 It is a conjugate base of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate.
SMILES: CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O
The molecule is a quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.
SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
The molecule is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes and a N-oxyethylpiperidine. It is a conjugate base of a raloxifene(1+).
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3. It is a conjugate base of an ADP-L-glycero-beta-D-manno-heptose.
SMILES: CC(C(=O)C)NCCC1=CC=CC=C1
The molecule is a methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has a role as a bacterial metabolite and an antibacterial agent. It is a secondary amino compound, a methyl ketone, a member of benzenes and a volatile organic compound. It is a conjugate base of a 3-(phenethylamino)-butan-2-one(1+).
SMILES: CC(=C)C(CCC(=O)C)CC(=O)[O-]
The molecule is a 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. It derives from a heptanoate. It is a conjugate base of a 3-isopropenyl-6-oxoheptanoic acid.
SMILES: CC(/C(=N\\OC(=O)NC)/C)SC
The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and an acaricide. It derives from a 3-(methylsulfanyl)butan-2-one oxime.
SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)C(=O)O
The molecule is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor. It has a role as a marine xenobiotic metabolite. It is an oxo monocarboxylic acid, an ether and an aromatic amide.
SMILES: CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a trans,poly-cis-decaprenyl diphosphate.
SMILES: COC1=CC=C(C=C1)C2=C(N=NS2)C3=CC(=C(C=C3O)O)Cl
The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of thiadiazoles, a member of resorcinols, a member of monochlorobenzenes and a monomethoxybenzene.
SMILES: CC1=CC(=CC(=C1O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O
The molecule is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones.
SMILES: CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
The molecule is a pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has a role as an estrogen receptor agonist. It is a member of pyrazoles and a member of phenols.
SMILES: CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)C
The molecule is a triterpene consisting of hopane having a C=C double bond at the 21-position. It has a role as a bacterial metabolite. It derives from a hydride of a hopane.
SMILES: C(CCN)CC(=O)N
The molecule is a fatty amide consisting of pentanamide having an amino substituent at the 5-position. It is a conjugate base of a 5-ammoniopentanamide.
SMILES: CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O
The molecule is a cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has a role as an antiseborrheic. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate.
SMILES: C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion that is the dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-xylulose 5-phosphate.
SMILES: C1[C@@H]([C@H](N1C[C@@H]([C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])O)O)C(=O)[O-])O
The molecule is a doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is a conjugate base of a 3-epi-3-hydroxymugineic acid.
SMILES: C1=CC(=C2C(=C1)OC3=C(N2)C4=C(C(=C3)[O-])NC(=CC4=O)C(=O)O)C(=O)CC(C(=O)[O-])[NH3+]
The molecule is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a 5,12-dihydroxanthommatin.
SMILES: C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
The molecule is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It is a member of ureas, a member of naphthols, a naphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a Sirius red F3B(6-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCN=[N+]=[N-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
The molecule is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has a role as an antigen. It is a beta-D-glucoside, an azide and a tetrasaccharide derivative.
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@H](C5=C(C(=CC=C5)O)OC)O)OC
The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a primary alcohol, a secondary alcohol, a member of phenols and a furofuran.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)N)O)[NH3+])O)[NH3+]
The molecule is an organic cation obtained by protonation of the four amino groups of 6''-O-carbamoylkanamycin A. It is an organic cation and an ammonium ion derivative. It derives from a kanamycin A(4+). It is a conjugate acid of a 6''-O-carbamoylkanamycin A.
SMILES: CCC(C(=O)O)(C(=O)O)C(=O)O
The molecule is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate.
SMILES: CC1=CC=CC=C1O
The molecule is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.
SMILES: C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=CC5=C(C=CC(=C5C=C43)O)O)(OC2)O)C
The molecule is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, an organic heteropentacyclic compound, a cyclic hemiketal and a polyphenol. It derives from a naphthalene-1,4-diol.
SMILES: CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C)C=C)CCC(=O)O
The molecule is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It derives from a hydride of a tripyrrin.
SMILES: CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
The molecule is a cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C17 sphingosine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine.
SMILES: C/C/1=C\\C[C@H]2[C@@H](C/C(=C/CC1)/C)OC(=O)C2=C
The molecule is a germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has a role as a plant metabolite. It derives from an 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate.
SMILES: C1[C@@H]([C@H](N1CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)C(=O)O)O
The molecule is a member of mugineic acids. It derives from a mugineic acid. It is a conjugate acid of a 3-epi-3-hydroxy-2'-deoxymugineate.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=CC(=O)CC[C@]34C)C
The molecule is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3-oxo-Delta(4) steroid, a 3-oxo Delta(7)-steroid, a 6-oxo steroid and an ergostanoid.
SMILES: C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)[NH3+])O
The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.
SMILES: C/C/1=C/C(=O)[C@H]([C@H]([C@@H]2CC([C@H]2CC1)(C)C)CO)O
The molecule is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone.
SMILES: CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O
The molecule is a streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring) It derives from a streptomycin.
SMILES: C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N
The molecule is a benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.
SMILES: CCCCCCCCCC/C=C\\[C@@H](CC[C@H]([C@@H](CO)N)O)O
The molecule is a sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has a role as a metabolite. It is a sphingoid and an amino alcohol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O
The molecule is a very long-chain omega-3 fatty acid that is octacosanoic acid having six double bonds located at positions 10, 13, 16, 19, 22 and 25 (the 10Z,13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosahexaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate.
SMILES: C[As](=O)(O)[O-]
The molecule is an organoarsonic acid anion. It is a conjugate base of a methylarsonic acid. It is a conjugate acid of a methylarsonate(2-).
SMILES: C/C(=C\\C(=O)OC)/CC[C@H]1[C@](O1)(C)CC[C@@H]2C(O2)(C)C
The molecule is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It derives from a methyl farnesoate.
SMILES: C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of (-)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-catechin and a gallic acid. It is an enantiomer of a (+)-catechin-3-O-gallate.
SMILES: C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
The molecule is a triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as a P450 inhibitor. It is a member of pyrimidines, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.
SMILES: COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C=C3)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6 and a methoxy group at position 4. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether.