jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid having etiocholanolone as the steroid component. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a steroid glucosiduronic acid and a 17-oxo steroid. It is a conjugate acid of an etiocholanolone 3-glucuronide(1-).
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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
The molecule is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a hydroxy monocarboxylic acid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
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([C@H](C[C@H]6[C@H]5C=CC7=CC(=O)CC[C@]67C)O)C
The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA.
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)OC(=O)C=C(C)C)O)C=CC=C3O
The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a member of anthracenes, a C-glycosyl compound, an acetate ester and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
SMILES: COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
The molecule is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer and a metabolite. It is a conjugate acid of a peonidin(1-).
SMILES: [51V]
The molecule is the stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2.
SMILES: CCCN
The molecule is a member of the class of alkylamines that is propane substituted by an amino group at C-1. It is a conjugate base of a propan-1-aminium.
SMILES: COC1=CC(=NC(=C1)C(=O)NOC)C2=CC=CC=N2
The molecule is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a pyridinecarboxamide, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
The molecule is a member of the class of benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of pyrimidines, an aromatic ether, a member of ureas and a member of benzamides.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C(=C(C(=O)NC2=O)O)O)CO)O
The molecule is a pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.
SMILES: CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]
The molecule is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.
SMILES: C(CSC[C@@H](C(=O)[O-])[NH3+])[C@@H](C(=O)[O-])[NH3+]
The molecule is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a L-cystathionine.
SMILES: C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl
The molecule is a chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has a role as an environmental contaminant. It is a member of monochlorobenzenes and a chlorophenylethylene.
SMILES: C[C@H](C1=CN=C(C=C1)C(F)(F)F)[S@](=NC#N)(=O)C
The molecule is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,SS)-sulfoxaflor.
SMILES: CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C
The molecule is a benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group. It has a role as a phytoalexin.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
SMILES: CCCC(C)(CCO)S
The molecule is a primary alcohol that is hexan-1-ol which is substituted by a methyl group and a thiol group at position 3. It is the odor component of human axilla sweat and the major species at pH 7.3. It has a role as a human metabolite. It is a thiol, a primary alcohol and a volatile organic compound. It derives from a hexan-1-ol.
SMILES: CC1C(CC(C(O1)OC(C)CCCCCC/C=C/C(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,10R)-10-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,10R)-10-hydroxyundec-2-enoic acid. It is a conjugate acid of an ascr#17(1-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
The molecule is a glycosyl glycoside that is alpha-D-galactopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is a glycosyl glycoside, an alpha-D-glucoside and an alpha-D-galactoside.
SMILES: CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCC(CO)O
The molecule is a phosphatidylglycerol (18:1/16:1) in which the 1- and 2-acyl groups are specified as oleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:1/16:1) and a L-alpha-phosphatidylglycerol.
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
The molecule is a steroid saponin that is 5alpha-androstane-3alpha,17beta-diol attached to a alpha-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, an androstanoid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 5alpha-androstane-3alpha,17beta-diol.
SMILES: CCCCCCCC=C
The molecule is an alkene that is nonane containing one double bond located at position 1. It has a role as a plant metabolite and a mammalian metabolite.
SMILES: CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-octadecenoyloxy]octadecanoate.
SMILES: CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
The molecule is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+).
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@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O
The molecule is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. It derives from a cellobiose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)OC(=O)/C=C/C2=CC=C(C=C2)O
The molecule is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is a conjugate base of a 4-coumaroylshikimic acid.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)[O-])(C)CC(=O)[O-])C)CC(=O)[O-])(C)CCC(=O)[O-])/C)CCC(=O)[O-])(C)C)CCC(=O)[O-])(C)CC(=O)[O-].[Co+2]
The molecule is hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a cob(II)yrinic acid.
SMILES: 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
The molecule is an acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetyl-CoA.
SMILES: CN1/C(=C\\C2=CC=CC=C2)/C(=O)NC3=CC=CC=C3C1=O
The molecule is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzylidene group.
SMILES: CC(C)CC(C)C(C)C
The molecule is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
The molecule is a steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has a role as a human metabolite. It derives from a cholesterol. It is a conjugate acid of a cholesterol sulfate(1-).
SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
The molecule is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide.
SMILES: C(CC(=O)O)C[C@@](CC(=O)O)(C(=O)O)O
The molecule is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a tricarboxylic acid and a tertiary alcohol. It is a conjugate acid of a (2R)-dihomocitrate(3-).
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/CC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl glycosyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose and an all-trans-undecaprenol. It is a tautomer of a 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate.
SMILES: C([C@@H]1[C@@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion that is the dianion of D-tagatofuranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 6-phosphate.
SMILES: C1=CC(=C(C=C1C(C(=O)[O-])O)O)O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid.
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([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a pentol and a sapogenin. It derives from a hydride of an oleanane.
SMILES: C(CC(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-).
SMILES: CC(=C)[C@H]1CC[C@](OC(=O)C1)(C)O
The molecule is a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. It derives from a (1R,4S)-1-hydroxylimonen-2-one. It is an enantiomer of a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.
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\\CC/C(=C\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
SMILES: CC(CO)[C@H](C(=O)O)N
The molecule is a D-valine derivative that is D-valine which carries a hydroxy group at position 4. It is a non-proteinogenic amino acid and a D-valine derivative.
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
SMILES: C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)CO)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
SMILES: CCCCCCCCC[C@H](CCCCCCCC(=O)C)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[C@H]3[C@H]([C@H]([C@H]([C@H](O3)C)O)O)O)OC(=O)C)OC(=O)CCC)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O
The molecule is a glycolipid with an unusual non-glycerol aglycone, 10-hydroxynonadecan-2-one that is glycosylated at the C10 hydroxy group by a branched tetrasaccharide residue. It is isolated from the marine sponge Caminus sphaeroconia and exhibits potent activity as an inhibitor of a type III bacterial secretory system. It has a role as a metabolite and an antibacterial agent. It is a glycolipid, a butyrate ester, an acetate ester, a beta-D-glucoside, a tetrasaccharide derivative and a methyl ketone.
SMILES: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)[O-])O
The molecule is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(2-).
SMILES: C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl groups (the 3S,6S-diastereomer).
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
The molecule is an N-acylphosphatidylethanolamine in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
SMILES: C[C@@H](CCC=C(C)C)[C@]12CCC(=C)[C@H]1C2
The molecule is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a plant metabolite.
SMILES: C1CC(=O)CCC1C(=O)[O-]
The molecule is a 4-oxo monocarboxylic acid anion. It derives from a cyclohexanecarboxylate. It is a conjugate base of a 4-oxocyclohexanecarboxylic acid.
SMILES: CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)Cl
The molecule is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has a role as an adenosine A2A receptor antagonist and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a trimethylxanthine and a member of monochlorobenzenes. It derives from a caffeine.
SMILES: C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O
The molecule is a tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication. It has a role as an antimicrobial agent, an antiviral drug, an antineoplastic agent, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a DNA synthesis inhibitor, an apoptosis inducer and a fungal metabolite.
SMILES: CC#CC#CC#C[C@H]1[C@@H](O1)CO
The molecule is an epoxide substituted at position 2 by a hydroxymethyl group and at position 3 by a hepta-1,3,5-triyn-1-yl group (the 2S,3S)-diastereomer. It is isolated from Trametes pubescens and exhibits antifungal properties. It has a role as a metabolite and an antifungal agent. It is an epoxide and a primary alcohol.
SMILES: CCCCCCCCCC(=O)C
The molecule is a dialkyl ketone with methyl and nonyl as the two alkyl groups. It has a role as a rodenticide and a plant metabolite. It is a dialkyl ketone and a methyl ketone.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as stearoyl (octadecanoyl). It has a role as a human metabolite. It derives from an octadecanoic acid.
SMILES: [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)([O-])[O-])C(=O)[O-])O)O
The molecule is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-glucuronic acid.
SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
The molecule is a phthalimide insecticide, a member of maleimides and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.
SMILES: C1=C(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O
The molecule is a N-glycosyl compound, a ribose monophosphate, a member of imidazoles and a monocarboxylic acid. It is a conjugate acid of a [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-).
SMILES: CCCCCCCCCCC[C@H](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)O
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytetradecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytetradecanoyl-CoA.
SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)[NH2+]C3=CC(=CC=C3)Br)OC
The molecule is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035.
SMILES: C(CCCCCCCCCCC(=O)[O-])CCCCCCCCCC=O
The molecule is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an omega-oxo fatty acid anion and an aldehydic acid anion. It is a conjugate base of a 22-oxodocosanoic acid.
SMILES: C1=C(OC(=C1)C(=O)O)CO
The molecule is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a human urinary metabolite, a nematicide, a bacterial xenobiotic metabolite and a fungal metabolite. It is a furoic acid and an aromatic primary alcohol.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O
The molecule is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has a role as a Camellia sinensis metabolite. It derives from a 2-phenylethanol.
SMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Mg+2]
The molecule is the inorganic nitrate salt of magnesium. It has a role as a fertilizer. It is an inorganic nitrate salt and a magnesium salt.
SMILES: COCCCN1C=C(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N
The molecule is a sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. It derives from a brinzolamide.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has a role as an epitope and an estrogen. It is a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid and a steroid glucosiduronic acid. It derives from an estriol. It is a conjugate acid of an estriol 3-O-(beta-D-glucuronide)(1-). It derives from a hydride of an estrane.
SMILES: C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
The molecule is a L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine, an alkanethiol and a L-proline derivative.
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)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)CO)O)O)O
The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to two disaccharide units at C-3 and C-20. It has a role as a metabolite. It is a disaccharide derivative, a diterpene glycoside and a sophoroside.