jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)OC)O)O)O)O
The molecule is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a monosaccharide derivative, a dimethoxybenzene and a member of phenols.
SMILES: CCC/C=C\\[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO
The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has a role as a Brassica napus metabolite. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate.
SMILES: C1=CC(=O)C=CC1=O
The molecule is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has a role as a cofactor, a human xenobiotic metabolite and a mouse metabolite.
SMILES: CC(=C)[C@@H]1CCC(=CC1)CO
The molecule is a perillyl alcohol in which the chiral centre has R configuration. It has a role as a plant metabolite. It is an enantiomer of a (S)-(-)-perillyl alcohol.
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(C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-oxoglutaric acid. It derives from a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutaryl-CoA(5-).
SMILES: C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O
The molecule is a steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 9-hydroxy steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively. It has a role as an antigen.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O
The molecule is a dTDP-sugar having 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-).
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC
The molecule is a furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. It is a furofuran, a carbamate ester and a sulfonamide. It derives from a phosphonic acid.
SMILES: C1=CC(=NC=C1C(=O)O)C(=O)O
The molecule is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5. It is a conjugate acid of an isocinchomeronate(1-).
SMILES: [H+].CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C
The molecule is the monoprotonated form of 3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.
SMILES: COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O
The molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Isolated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of dihydrochalcones, a member of resorcinols and a monomethoxybenzene.
SMILES: CC(C(C)O)C(=O)[O-]
The molecule is a hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a butyrate. It is a conjugate base of a 3-hydroxy-2-methylbutanoic acid.
SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
The molecule is a carbamate ester and a member of 1-benzofurans. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
SMILES: CC1=CN=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](C)O)O)O
The molecule is a pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
SMILES: CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C
The molecule is a member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has a role as a mycotoxin, a human urinary metabolite and a protein synthesis inhibitor. It is a methyl ketone, a member of pyrrolidin-2-ones and a beta-diketone. It is a conjugate acid of a tenuazonic acid(1-).
SMILES: C[N+](C)(C)C.[Br-]
The molecule is the bromide salt of tetramethylammonium. It is a bromide salt and a quaternary ammonium salt. It contains a tetramethylammonium.
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3([C@H](C[C@H]2C1(C)C)O)C)C)O)C(C)(C)O)C)C
The molecule is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, an acetate ester, a pentacyclic triterpenoid and a triol.
SMILES: C1=CC=C(C=C1)NCC(CO)O
The molecule is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. It is a glycol and a secondary amine. It derives from an aniline and a glycerol.
SMILES: C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)C
The molecule is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is an acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a lithocholyl-CoA.
SMILES: C(C(=O)[C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O
The molecule is conjugate base of D-tagaturonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tagaturonic acid.
SMILES: CCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O
The molecule is a trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has a role as a metabolite. It is a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a heptadecanoic acid.
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[O]
The molecule is an alpha-amino-acid radical. It derives from a tyrosine. It is a conjugate base of a tyrosinyl radical cation.
SMILES: C[C@@H](CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid.
SMILES: C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H]2C)C3=CC=C(C=C3)O
The molecule is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a methyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
SMILES: C[C@@H]1C(=O)[C@@H](CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O
The molecule is a dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.
SMILES: C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has a role as a human metabolite. It is a hydroxycalciol, a tetrol, a member of D3 vitamins and a hydroxy seco-steroid. It derives from a calciol.
SMILES: C(CS(=O)(=O)O)C(=O)O
The molecule is a carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has a role as a metabolite. It derives from a propionic acid.
SMILES: CC1=CC(=CC(=C1O)Br)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)Br
The molecule is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-methylphenyl groups. A hydrophilic dye that is used as a pH indicator and to measure serum albumin concentrations. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a sultone and a polyphenol.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is a C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of an isovitexin-7-olate.
SMILES: C(CS(=O)O)C(=O)O
The molecule is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a monocarboxylic acid and an organosulfinic acid. It is a conjugate acid of a 3-sulfinatopropionate.
SMILES: C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O
The molecule is a D-galactose 6-phosphate that is beta-D-galactofuranose in which the hydroxy group at position 6 has been converted into the corresponding dihydrogen phosphate derivative. It derives from a beta-D-galactofuranose.
SMILES: C([C@@H](C(=O)[O-])N)C(=O)OP(=O)([O-])[O-]
The molecule is an L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-aspartate(2-). It is a conjugate base of a 4-phospho-L-aspartic acid.
SMILES: CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O
The molecule is a tetrahydropterin, a member of biopterins and a diol. It has a role as a prosthetic group, a coenzyme, a nutraceutical and a human metabolite.
SMILES: [O-]I=O
The molecule is a monovalent inorganic anion obtained by deprotonation of iodous acid. It is an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of an iodous acid.
SMILES: COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43
The molecule is an indole alkaloid that is the 1-methoxy derivative of canthinone. Isolated from Ailanthus altissima and Leitneria floridana, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an organic heterotetracyclic compound and an aromatic ether. It derives from a canthin-6-one.
SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C
The molecule is a tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has a role as an antifungal agent, a protein synthesis inhibitor and an antineoplastic agent. It is an epoxide and an organic heterotetracyclic compound.
SMILES: CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+]
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is a tautomer of a His-Leu.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\\C3=O)/COC(=O)[C@]1(C)O)C
The molecule is a pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, a tertiary amino compound, a tertiary alcohol, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide and an enone.
SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCC=C2C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (-)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-kolavenyl diphosphate. It is an enantiomer of a (+)-kolavenyl diphosphate(3-).
SMILES: C1=CC(=CC=C1N)S(=O)(=O)NCCCCCC(=O)O
The molecule is a sulfonamide consisting of hexanoic acid with a 4-aminobenzenesulfonamido group at its 6-position. It has a role as a hapten. It is a monocarboxylic acid and a sulfonamide.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a monohydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy and oxo groups at positions 3 and 7 respectively. It is a monohydroxy-5beta-cholanic acid and an oxo-5beta-cholanic acid. It is a conjugate acid of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oate.
SMILES: CC1=C(C=C(C=C1)O)CCC2[C@@H]3CCC(=O)[C@]3(CCC2=O)C
The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3. It is a seco-androstane, a member of phenols and a cyclic ketone.
SMILES: CC(C)C(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)[O-]
The molecule is a steroid sulfate oxoanion that is the conjugate base of epiandrosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a mouse metabolite and a human metabolite. It is a conjugate base of an epiandrosterone sulfate.
SMILES: CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
The molecule is a phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine, a N-methylpiperazine and a sulfonamide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)O)O)O)O
The molecule is a glycosylmannose that is D-mannopyranose attached to a beta-D-mannopyranosyl group at position 4 via a glycosidic linkage. It has a role as a plant metabolite.
SMILES: CC1=C(C(=C(C(=C1O)OC)OC)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
The molecule is a ubiquinol in which the polyprenyl substituent is nonaprenyl. It has a role as a mammalian metabolite. It is an ubiquinol and a polyprenylhydroquinone.
SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2
The molecule is a secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is a member of benzodioxoles and a secondary amino compound.
SMILES: C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)[O-]
The molecule is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone.
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O
The molecule is the 6-O-phospho derivative of dihydrostreptomycin. It derives from a dihydrostreptomycin. It is a conjugate base of a dihydrostreptomycin 6-phosphate(1+).
SMILES: CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
The molecule is a glycolipid, an alpha-L-rhamnosyl-alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is a glycolipid and an alpha-L-rhamnoside. It is a conjugate acid of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])O)C)C)(C)C)O
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cochalic acid. The major species at pH 7.3. It is a conjugate base of a cochalic acid.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. It is a trisaccharide and a beta-D-glucoside. It derives from a beta-D-galactose.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding beta-D-glucopyranoside and alpha-D-glucopyranoside, respectively. It is a beta-D-glucoside, an alpha-D-glucoside and a glucotriose.
SMILES: CC(=CCC1=CC(=O)C=CC1=O)C
The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. It derives from a 1,4-benzoquinone.
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O
The molecule is a member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has a role as a fungal metabolite. It is an anthracenone and a member of phenols.
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1[NH+]=C(N)N)O)O)OP(=O)([O-])[O-])O)O
The molecule is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is a conjugate base of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate.
SMILES: CC(=CCC1CC2(C3=C(CC(O3)C(C)(C)O)C(=O)C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C
The molecule is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol, an aromatic ketone and a beta-triketone.
SMILES: CCCCCCCCCCCCCCC(C)C(=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
The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-methylhexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoyl-CoA(4-).
SMILES: C[C@@H]1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F
The molecule is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has R configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (S)-temafloxacin.
SMILES: CC1=NC=C(C(=C1[O-])C(=O)O)C(=O)[O-]
The molecule is a pyridinedicarboxylate. It derives from a cinchomeronate(2-). It is a conjugate base of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid. It is a tautomer of a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)C=O
The molecule is a 26-oxo steroid resulting from the oxidation of the terminal methyl group of 4beta,26-dihydroxycholesterol to the corresponding aldehyde. It has a role as a human xenobiotic metabolite. It is a 26-oxo steroid, a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid.
SMILES: C(=O)O
The molecule is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as an antibacterial agent, a protic solvent, a metabolite, a solvent and an astringent. It is a conjugate acid of a formate.
SMILES: C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)C)O
The molecule is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a hydroxy group at position 3, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic, anticholinergic and antiserotonergic activities. It has a role as a metabolite, an antineoplastic agent, a cholinergic antagonist and a serotonergic antagonist. It is an 11-oxo steroid, a 7-oxo steroid, a 3alpha-hydroxy steroid, a steroid acid and a monocarboxylic acid.
SMILES: CC(=O)CC1=CC(=CC(=O)O1)O
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively. It has a role as a fungal metabolite. It is a member of 2-pyranones and a ketone.