jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C
The molecule is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
SMILES: C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC=C3O)O)OC(=O)C
The molecule is a member of the class of anthracenes that is 3,8,9-trihydroxy-3-methyl-3,4-dihydroanthracen-1(2H)-one which is substituted at position 4 by a 1-acetoxyetyl group and in which the acetoxy-bearing carbon has R configuration while the remaining two chiral centres have S configuration. A putative precursor in the biosynthesis of julichrome Q6-6. The corresponding 8-glucuronide has been isolated from a soil-derived strain of Streptomyces sp. It has a role as a fungal metabolite. It is a member of anthracenes, a carbotricyclic compound, an acetate ester, a tertiary alcohol, a member of phenols, a cyclic ketone and a polyketide.
SMILES: C1=CC=C(C(=C1)C(=O)[O-])NP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organic phosphoramidate anion. It is a conjugate base of a N-adenylylanthranilic acid.
SMILES: C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C
The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.
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]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](OC6O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O
The molecule is a linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan.
SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]
The molecule is a magnesium salt composed of magnesium and citrate ions in a 3:2 ratio. It has a role as a laxative. It contains a citrate(3-).
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)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)O
The molecule is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
The molecule is a D-mannose 1-phosphate with an alpha-configuration at the anomeric position. It is a D-mannose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-mannose. It is a conjugate acid of an alpha-D-mannose 1-phosphate(2-).
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/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-decaprenylbenzoate.
SMILES: CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@H](CC4(C)C)O)C
The molecule is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has a role as a plant metabolite.
SMILES: CCCCC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC
The molecule is an enamide obtained by the formal condensation of ferulic acid with 2-(4-butylphenyl)ethanamine. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is an enamide, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.
SMILES: C([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O
The molecule is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid.
SMILES: O[W](=O)(=O)[O-]
The molecule is a monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a tungsten oxoanion and a monovalent inorganic anion. It is a conjugate base of a tungstic acid. It is a conjugate acid of a tungstate.
SMILES: C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].C([C@@H](C(=O)O)N)[S-].O=[Mo]=O
The molecule is moCo in eukaryotic sulfite oxidase. It is a molybdopterin cofactor and a Mo-molybdopterin cofactor. It derives from a sulfurated eukaryotic molybdenum cofactor(2-).
SMILES: COC(=O)CCCC(=O)O
The molecule is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It derives from a glutaric acid.
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3[C@@H](O2)O)C4=CC(=C(C=C4)O)OC)O
The molecule is a lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a furofuran, a lignan and a member of guaiacols. It derives from a pinoresinol.
SMILES: COC(=O)CCCN
The molecule is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a primary amino compound, an amino acid ester and a methyl ester. It derives from a gamma-aminobutyric acid.
SMILES: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O
The molecule is a triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone.
SMILES: C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl
The molecule is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is an ether, a secondary amino compound, a member of benzyl alcohols, a member of phenols and a dichlorobenzene. It is a conjugate base of a vilanterol(1+).
SMILES: CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
The molecule is a histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen. It has a role as an animal metabolite. It is a L-histidine derivative, a N-acetylhistidine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-histidinate.
SMILES: CCOC1[C@H]2C[C@H]3[C@@]4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7C=C(CCC7C(O6)(C)C)C)C(C)(C)C=C)[C@@](C2=O)(OC3(C)C)C/C=C(\\C)/C(=O)O
The molecule is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteroheptacyclic compound, an oxo monocarboxylic acid, a cyclic ether, a cyclic ketone, a bridged compound and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: C[C@H]1C[C@@H]2CCCCCCCC3=CC=C([C@H]2[C@@]4(O1)[C@@H](CC(=N4)C5=CC=CN5)OC)N3
The molecule is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. It exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an oxaspiro compound, an ether, a member of pyrroles and a macrocycle.
SMILES: CC(C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]
The molecule is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is an alanine derivative, a C-nitro compound and an aryl phosphonate.
SMILES: CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin. It is a conjugate base of a (3R,5S)-fluvastatin. It is an enantiomer of a (3S,5R)-fluvastatin(1-).
SMILES: CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)O[C@@H](C/C=C(/C(=O)O[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N(CC(=O)N1)C)CC2=CC=CC=C2)C)C)CC(C)C)\\C)[C@H](C)[C@@H](CCCC#C)O)C)C
The molecule is a 24-membered cyclodepsipeptide isolated from the cyanobacterium, Lyngbya sp. It exhibits strong cytotoxicity against KB human nasopharyngeal carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C.[Cl-]
The molecule is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue B(1+).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)CO)O)O
The molecule is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]3O[C@@H]4[C@H](O[C@@H]([C@H]4O)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)CO[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O)O)O)O
The molecule is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
SMILES: C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=NC(=NC=C4)N
The molecule is an alkaloid that is beta-carboline substituted at position C-1 by a 2-aminopyrimidin-4-yl moiety. An antiparasitic agent found in Annona montana and Annona foteida. It has a role as a metabolite and an antiparasitic agent. It is an alkaloid, a member of beta-carbolines and an aminopyrimidine. It derives from a beta-carboline and a pyrimidin-2-amine.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C\\OC2C=C(C(=O)O2)C)/C
The molecule is a gamma-lactone that is furan-2(5H)-one which is substituted by a methyl group at position 3 and by a [(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxy group at position 5. It has a role as a plant hormone. It is a gamma-lactone and a cyclic acetal.
SMILES: OS[O-]
The molecule is a sulfur oxoanion. It is a conjugate base of a dihydroxidosulfur. It is a conjugate acid of a dioxidosulfate(2-).
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)O
The molecule is a fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has a role as a metabolite. It is a fatty amide and a N-acylglycine 18:1. It derives from an oleic acid. It is a conjugate acid of a N-oleoylglycinate.
SMILES: CC(C1=CC=C(C=C1)Cl)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
The molecule is a member of the class of phenols that is 2,4-dinitrophenol which is substituted at position 6 by a 1-(p-chlorophenyl)ethyl group. A metaquinone-8 inhibitor. It has a role as a quinol oxidation site inhibitor. It is a C-nitro compound, a member of phenols and a member of monochlorobenzenes.
SMILES: CC1C2=C(C3=C4C(=C5CCC(N5C4=C2C6C(O1)CC(=O)O6)C(C)O)C=CC3=O)O
The molecule is an organic heterohexacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterohexacyclic compound, a member of phenols, an enone, an organonitrogen heterocyclic compound, a secondary alcohol, a cyclic ether, a gamma-lactone and an aromatic ketone.
SMILES: CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
The molecule is a retinoid, a member of benzoic acids and a member of naphthalenes. It has a role as an antineoplastic agent.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CC[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C=O)O)C)(C)C)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O)O)O
The molecule is a triterpenoid saponin that is the pentasaccharide derivative of quillaic acid. Isolated from the roots of Gypsophila oldhamiana, it exhibits immunomodulatory activity. It has a role as an immunomodulator and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a carboxylic ester, an aldehyde and a pentasaccharide derivative. It derives from a quillaic acid.
SMILES: C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@H]([C@@H]2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a terpene glycoside that is beta-D-glucopyranose in which the hydrogen of the hydroxy group at position 1R is replaced by a (4R,4aR,6R,7R,7aS)-4,7-dimethyl-1-oxooctahydrocyclopenta[c]pyran-6-yl group. It is a plant metabolite isolated from Nepeta cataria. It has a role as a plant metabolite. It is a terpene glycoside, an iridoid monoterpenoid, a beta-D-glucoside and an organic heterobicyclic compound.
SMILES: C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)\\C
The molecule is a diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose. It is a diester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose.
SMILES: C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O
The molecule is a phenanthrol that is phenanthrene in which a hydrogen attached to a carbon in the central ring has been replaced by a hydroxy group. It has a role as a TRPM4 channel inhibitor. It derives from a hydride of a phenanthrene.
SMILES: C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)N)O)O)O)O
The molecule is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a trisaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
SMILES: CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C
The molecule is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
SMILES: C=C[C@@H](C(=O)O)N
The molecule is a non-proteinogenic L-alpha-amino acid with a structure in which a vinyl group is bonded to the alpha-carbon of glycine. It has a role as an EC 4.4.1.14 (1-aminocyclopropane-1-carboxylate synthase) inhibitor. It is a glycine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-vinylglycine zwitterion.
SMILES: CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
The molecule is an amino acid that is phenylacetic acid which is substituted at position 2 by the nitrogen of 2-chloro-6-fluoroaniline and at position 5 by a methyl group. A highly selective cyclooxygenase 2 inhibitor, it was briefly used for the treatment of osteoarthritis, but was withdrawn due to concersns of hepatotoxicity. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is an organofluorine compound, an organochlorine compound, an amino acid, a secondary amino compound and a monocarboxylic acid.
SMILES: CCCCCCCCCCCCC(C)(C1CC(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@@H](C(=O)O1)[C@@H](C)O)CO)CC(=O)N)CC(=O)N)CC(=O)O)C)CO)O
The molecule is a cyclodepsipeptide consisting of a 3,4-dihydroxy-4-methylhexadecanoyl group attached to the amino terminus of the linear heptapeptide Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr which is cyclised head-to-tail via the 3-hydroxy group on the hexadecanoyl chain. It is an antifungal drug isolated from the barley solid culture of the fungus Glomospora sp. It has a role as an antifungal agent and a fungal metabolite. It is a peptide antibiotic, a monocarboxylic acid, a primary alcohol, a secondary alcohol, a tertiary alcohol, a cyclodepsipeptide and a lactam. It derives from a 3,4-dihydroxy-4-methylhexadecanoic acid.
SMILES: CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)[O-].[K+]
The molecule is a potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a clofencet(1-).
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)OP(=O)([O-])OCC[NH3+])O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is a lipid IVA oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
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)O)[C@H](C(=O)NCCC(=O)NCCS)O
The molecule is dianion of 3'-dephospho-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3'-dephospho-CoA.
SMILES: C1=CC(=CC=C1/C=C/2\\[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
The molecule is an indane-derived stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and an antioxidant. It is a polyphenol, a stilbenoid and a member of indanes. It derives from a resveratrol.
SMILES: C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
The molecule is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as a plant metabolite and an anti-inflammatory agent. It is a sesquiterpene lactone, a triterpenoid and an organic heteroheptacyclic compound.
SMILES: C[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-methyl-L-glutamic acid.
SMILES: C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O
The molecule is a CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate base of a CDP-4-dehydro-6-deoxy-alpha-D-glucose.
SMILES: C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[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)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O
The molecule is a quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a quercetin O-glucoside, a tetrahydroxyflavone and a tetrasaccharide derivative.
SMILES: C1=CN(C(=O)N=C1N)C2[C@@H]([C@@H](C(=C2F)COP(=O)([O-])[O-])O)O
The molecule is a fluorocyclopentenylcytosine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
SMILES: C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from alpha-D-ribose 1-triphosphate; it is the major species at pH 7.3. It is a conjugate base of an alpha-D-ribose 5-triphosphate.
SMILES: CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C
The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-valine. It is an acetamide and a dipeptide.
SMILES: O[As]([O-])[O-]
The molecule is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is an arsenite ion and a divalent inorganic anion. It is a conjugate base of an arsenite(1-). It is a conjugate acid of an arsenite(3-).
SMILES: CN1CC[C@H]([C@@H](C1)COC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F
The molecule is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and a member of monofluorobenzenes. It derives from a paroxetine.
SMILES: COC1=C(C=CC(=C1)C(=O)OC)O
The molecule is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It derives from a vanillic acid.