jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CCC4=C3C=CC(=C4)O
The molecule is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 16. It is a 3-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of an estrane.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)CO)[O-])CO
The molecule is a 2-acylglycerophospho-(2'-acylglycerol)(1-) obtained by deprotonation of the phosphate OH group of (R,R)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (R,R)-bis(2-oleoylglycero)-3-phosphate. It is an enantiomer of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-).
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)/C=C/CCCCCCCCCCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of trans-2-tetradecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-tetradecenedioyl-CoA.
SMILES: Cl[Cu]
The molecule is an inorganic chloride of copper in which the metal is in the +1 oxidation state. It has a role as a molluscicide and an agrochemical. It is an inorganic chloride and a copper molecular entity. It contains a copper(1+).
SMILES: C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O
The molecule is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has a role as an antineoplastic agent and a prodrug. It contains a pasireotide(2+).
SMILES: C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)CCCC(C)C
The molecule is a 3beta-sterol that is 5alpha-cholest-8(14)-en-3beta-ol bearing an alpha-methyl substituent at position 4. It is a 3beta-sterol and a cholestanoid.
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)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O
The molecule is a quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a quercetin O-glucoside, a trisaccharide derivative and a beta-D-glucoside.
SMILES: COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
The molecule is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3-methoxyflavon-7-olate.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain saturated fatty acid anion, a fatty acid anion 30:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a triacontanoic acid.
SMILES: CCC(C)CCCC(C)CCCC(C)C
The molecule is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is a sesquiterpene and an alkane.
SMILES: C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F
The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a PF-670462 free base(2+).
SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)O
The molecule is a methyl-branched fatty acid that is arachidic acid substituted by a methyl group at position 18. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an icosanoic acid.
SMILES: CC/C=C\\CC(/C=C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)O)OO)OO
The molecule is a docosanoid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate.
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)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
The molecule is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside.
SMILES: C(CS(=O)(=O)O)N
The molecule is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion.
SMILES: C([C@H](C(=O)O)N)SSC[C@H](C(=O)O)N
The molecule is the D-enantiomer of cystine. It has a role as an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is an enantiomer of a L-cystine. It is a tautomer of a D-cystine zwitterion.
SMILES: C1=CC(=C(C=C1C(=O)O)Br)O
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a bacterial xenobiotic metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
The molecule is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by a feruloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound and a cinnamate ester. It derives from an isovitexin and a ferulic acid.
SMILES: C[C@@H](CC1=CC=CC=C1)NC
The molecule is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It derives from a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+).
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)CC(=O)CCCCCCCCCCC(=O)O)O
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of a 3-oxotetradecanedioyl-CoA(5-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC/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,17R)-17-hydroxyoctadec-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,17R)-17-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an ascr#31(1-).
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC
The molecule is a phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of a ditetradecanoyl phosphatidylglycerol(1-).
SMILES: C1=CC(=CC=C1OCC(CO)O)Cl
The molecule is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.
SMILES: CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\OC7=CC=CC=C7N6C)(C)C)(C)C)/OC8=CC=CC=C18.[I-].[I-].[I-].[I-]
The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-1(4+).
SMILES: CSCCCCC[C@@H](C(=O)O)NO
The molecule is an N-hydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytrihomomethionine. It is a conjugate acid of a N-hydroxy-L-trihomomethioninate.
SMILES: CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a monosaccharide derivative that is (-)-11-hydroxy-9,10-dihydrojasmonic acid attached to a beta-D-glucopyranosyl residue at position 11 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a dihydrojasmonic acid. It derives from a (-)-11-hydroxy-9,10-dihydrojasmonic acid.
SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O
The molecule is the 15-dehydro derivative of prostaglandin D2. It derives from a prostaglandin D2. It is a conjugate acid of a 15-dehydro-prostaglandin D2(1-).
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=CC(=NC4=O)N)O
The molecule is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
SMILES: C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N)O)O
The molecule is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO)OO
The molecule is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-).
SMILES: CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O
The molecule is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a brompheniramine.
SMILES: CCCCCC(=O)OC[C@H](COP(=O)(O)O)O
The molecule is a 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a 1-acyl-sn-glycerol 3-phosphate and a hexanoate ester. It is a conjugate acid of a 1-caproyl-sn-glycero-3-phosphate(2-).
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-acyl-2-oleoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate and a dioleoyl phosphatidic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphate(2-).
SMILES: CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC
The molecule is the (S)-enantiomer of N-methylcoclaurine. It has a role as a mouse metabolite. It is a conjugate base of a (S)-N-methylcoclaurinium(1+). It is an enantiomer of a (R)-N-methylcoclaurine.
SMILES: CCCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
SMILES: COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC.Cl.Cl.Cl.Cl
The molecule is a hydrochloride obtained by combining methoctramine with four molar equivalents of hydrochloric acid. It has a role as a muscarinic antagonist. It contains a methoctramine(4+).
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3C(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O)O)O)O)O
The molecule is an aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group. It is an aryl beta-D-glucoside, a member of dihydrochalcones, a disaccharide derivative and a polyphenol. It derives from a phloretin.
SMILES: CCCCCC/C=C\\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C=C/CCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as (9Z,11Z)-octadecadienoyl. It has a role as a mouse metabolite. It derives from an octadeca-9,11-dienoic acid.
SMILES: COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O
The molecule is a dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin. It is a conjugate acid of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-).
SMILES: CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[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)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC4C=CC(=O)C4C/C=C\\CC
The molecule is an arabidopside that is arabidopside B in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.
SMILES: CC(=CCC/C(=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)/C)C
The molecule is tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cis-geranoyl-CoA.
SMILES: C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)[O-]
The molecule is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-D-gluconic acid.
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)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O
The molecule is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is an anthocyanin cation, a rutinoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside betaine.
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
The molecule is a very long-chain primary fatty alcohol that is octacosan-1-ol substituted by a methyl group at position 26. It derives from an octacosan-1-ol.
SMILES: O[As](O)O
The molecule is an arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom. It is a conjugate acid of an arsenite(1-).
SMILES: C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
The molecule is a stilbenoid that is the (2R,3S)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3R)-trans-epsilon-viniferin.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O
The molecule is a 1-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 1-acyl group. It has a role as a plant metabolite. It is a 1-acyl-sn-glycerol and a 1-monostearoylglycerol. It is an enantiomer of a 3-stearoyl-sn-glycerol.
SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O
The molecule is a carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has a role as a prodrug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a N-acylindole, a monocarboxylic acid, a carboxylic ester, an indol-3-yl carboxylic acid and a member of monochlorobenzenes. It derives from an indometacin.
SMILES: C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/C=O
The molecule is an enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde. It is an enal, an organic tricyclic compound, a secondary amino compound and an ergot alkaloid. It derives from a chanoclavine-I. It is a conjugate base of a chanoclavine-I aldehyde(1+).
SMILES: COC(=O)CC1=CC=C(C=C1)O
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a methyl ester. It derives from a 4-hydroxyphenylacetic acid.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 4-hydroxy group of (-)-quinic acid. It is a cinnamate ester and a quinic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
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)NC(=O)C)O
The molecule is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylrhamnose derivative.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
The molecule is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It has a role as a plant growth stimulator and a plant hormone.
SMILES: CCCCCC/C=C/CCCCCCCCC(=O)O
The molecule is a heptadecenoic acid having its double bond in the 10-position. It is a conjugate acid of a 10-heptadecenoate.
SMILES: CC1CCC2=C(C1)OC=C2C
The molecule is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid.
SMILES: CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl
The molecule is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and an antidepressant. It contains a cyclobenzaprine. It derives from a hydride of a dibenzo[a,d][7]annulene.
SMILES: CC1=CC(=C(N1)/C=C\\2/C3=C(C=CC(=C3)Cl)NC2=O)C
The molecule is a member of the class of oxindoles that is 5-chlorooxindole in which the two hydrogens at position 3 are replaced by a (3,5-dimethylpyrrol-2-yl)methylidene group. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of pyrroles, a member of oxindoles and an organochlorine compound.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O
The molecule is a phosphatidylinositol mannoside having on a myo-inositol ring a phosphatidyl moiety (carrying palmitoyl and 10-methyloctadecanoyl groups) at the 1-position, an alpha-D-mannosyl residue at the 2-position, a palmitoyl group at the 5-position and a 6-O-palmitoyl-alpha-D-mannosyl group at the 6-position. It has a role as a bacterial metabolite and an allergen. It is a conjugate acid of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A.
SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)/C=C/C4=CC(=CC(=C4)O)O)CO
The molecule is a lignan that is (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanol which is substituted by a 2-(3,5-dihydroxyphenyl)ethenyl group at position 6 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3. It is a stilbenolignan isolated from the seeds of Aiphanes aculeata and exhibits potent inhibitory efficacy against cyclooxygenase-1 and -2 (COX-1 and COX-2). It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a stilbenoid, a lignan, an aromatic ether and a benzodioxine.
SMILES: C1=C(NC=N1)C[C@H](C(=O)[O-])N
The molecule is the D-enantiomer of histidinate(1-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidine. It is a conjugate acid of a D-histidinate(2-). It is an enantiomer of a L-histidinate(1-).
SMILES: C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)[O-]
The molecule is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an oxidized Renilla luciferin.