jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(N=CN=C21)N
The molecule is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a conjugate base of a (2R,3S)-EHNA(1+). It is an enantiomer of a (2S,3R)-EHNA.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
The molecule is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
SMILES: C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)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[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O
The molecule is an octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It is an octasaccharide derivative and an organic sulfide. It derives from a gamma-cyclodextrin. It is a conjugate acid of a sugammadex(8-).
SMILES: CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4
The molecule is a pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has a role as a HIV protease inhibitor and an antiviral drug.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
The molecule is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate.
SMILES: CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
The molecule is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It is a member of quinolines, a member of naphthalenes, an organobromine compound, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).
SMILES: C(F)(F)(Cl)Br
The molecule is a one-carbon compound that is methane in which the hydrogens have been replaced by two fluorines, a bromine, and a chlorine. Widely used in 'vapourising liquid'-type fire extinguishers, its use is now generally banned under the Montreal Protocol (ozone-depleting substances), although it is still used in certain applications (e.g. aviation). It is a one-carbon compound, an organobromine compound, an organochlorine compound and an organofluorine compound.
SMILES: C1=CC(=O)OC1C(C(=O)[O-])Cl
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-chloromuconolactone.
SMILES: C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C
The molecule is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a member of methoxybenzenes, a member of oxolanes and a member of phenols.
SMILES: C[C@H]1CC=C2[C@H]([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C
The molecule is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a halimane diterpenoid, a tertiary alcohol and a carbobicyclic compound.
SMILES: C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C\\C(=O)O3)O)CO)\\C)C=C1C)CC(C)C
The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound.
SMILES: C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
The molecule is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine.
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCCCC(C(=O)N)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])N)N)N
The molecule is a tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tetrapeptide, a C-nitro compound, a member of furans and a member of indoles.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid with the hydroxy group of ethanol. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
SMILES: C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\\C2=CC=C(C=C2)O
The molecule is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound.
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)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O
The molecule is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is an amino pentasaccharide and a galactosamine oligosaccharide.
SMILES: C1COC(=O)C1N
The molecule is a butan-4-olide having an amino substituent at the 2-position. It has a role as an Escherichia coli metabolite. It is a primary amino compound and a butan-4-olide. It is a conjugate base of a homoserinium lactone.
SMILES: CC1=C(C(=C(C(=C1CC=C)C)OC)O)C
The molecule is a derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. It derives from a eugenol.
SMILES: CCCCCCCCCCCCCC[C@@H](C(=O)O)O
The molecule is the S-enantiomer of 2-hydroxypalmitic acid. It is a 2-hydroxyhexadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyhexadecanoate. It is an enantiomer of a (R)-2-hydroxyhexadecanoic acid.
SMILES: C[N+](C)(C)CC=O
The molecule is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse metabolite and a human metabolite.
SMILES: C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O
The molecule is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has a role as a plant metabolite and a food component. It is a beta-D-galactoside, an anthocyanin cation and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside betaine.
SMILES: C([C@@H]1[C@@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
The molecule is the furanose form of D-tagatose 1,6-bisphosphate. It derives from a D-tagatofuranose. It is a conjugate acid of a D-tagatofuranose 1,6-bisphosphate(4-).
SMILES: C[C@@H](CC/C=C(\\C)/C=O)/C=C/O
The molecule is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is an enantiomer of a (R)-8-oxocitronellyl enol.
SMILES: C[NH2+]CCOP(=O)([O-])[O-]
The molecule is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-methylethanolamine phosphate.
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)CCCCCCC/C=C\\C/C=C\\CCCCCO)O
The molecule is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-).
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)OC)NC(=O)C)O)CO)O)O)O
The molecule is an amino trisacharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 2 have been converted into the corresponding 2-O-methyl-beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide.
SMILES: C#[C-].[Na+]
The molecule is the salt formed from the acetylide monoanion and a single sodium cation. It is an acetylide and an organic sodium salt. It contains a dicarbide(1-).
SMILES: C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C)\\C(C)C
The molecule is a 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a member of phytosterols, a 3beta-sterol, a Delta(7)-sterol and a 4alpha-formyl steroid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol and a 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol.
SMILES: C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)[O-]
The molecule is a organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a member of cidofovir anhydrous. It is a conjugate acid of a cidofovir(2-).
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols.
SMILES: C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
The molecule is a nicotinamide mononucleotide that is obtained by addition of hydride to position 4 on the pyridine ring of NMN(+). It has a role as a metabolite. It derives from a NMN(+). It is a conjugate acid of a NMNH(2-).
SMILES: C[C@@]1(CC(ON1C)C2=CC=C(C=C2)Cl)C3=CN=CC=C3
The molecule is a diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a (3R,5R)-pyrisoxazole and a (3R,5S)-pyrisoxazole.
SMILES: CCCCCCC(CCCC)CO
The molecule is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane.
SMILES: C1=CSC(=C1)CNC2=CC(=C(C=C2C3=NNN=N3)S(=O)(=O)N)Cl
The molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.
SMILES: CC(C)CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
The molecule is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
SMILES: CC1=CC(=O)[C@]2([C@@H]([C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O2)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO
The molecule is a class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a beta-D-glucoside. It derives from a yanuthone F.
SMILES: C[C@@H](CCCC(C)C)COS(=O)(=O)[O-]
The molecule is the (S)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2S)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl sulfate.
SMILES: C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O
The molecule is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.
SMILES: CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C
The molecule is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furoic acid and a dicarboxylic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate.
SMILES: CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
The molecule is a dipeptide that is the N-acetyl derivative of carnosine. It has a role as a metabolite. It derives from a carnosine.
SMILES: C[C@](CC1=CC(=C(C=C1)O)OC)(C(=O)O)N
The molecule is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. It derives from an alpha-methyl-L-dopa.
SMILES: C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O
The molecule is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It derives from a (R)-lactic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O
The molecule is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-L-fucose.
SMILES: CCC[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-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexanoyl-CoA.
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(CC(=O)O)C(=O)C4=CC=CC=C4)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid.
SMILES: CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like.
SMILES: CCCCCC(=O)C=CC=CCCCCCCCC(=O)O
The molecule is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is an enone and an oxooctadecadienoic acid.
SMILES: CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C
The molecule is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.
SMILES: CC(=C)[C@H](CCC(=O)C)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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3R)-3-isopropenyl-6-oxoheptanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
The molecule is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C
The molecule is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound.
SMILES: [C-]#[O+]
The molecule is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human metabolite, a mouse metabolite, an EC 1.9.3.1 (cytochrome c oxidase) inhibitor and a mitochondrial respiratory-chain inhibitor. It is a one-carbon compound, a gas molecular entity and a carbon oxide. It is a conjugate base of a carbon monoxide(1+).
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OP(=O)(O)OP(=O)(O)OC/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)\\CC/C=C(\\C)/CCC=C(C)C)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).
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)O)O)O)O)O)O)O
The molecule is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose.
SMILES: CC1=C(C=C2C=CC3=C(C=CC(=C3O)CC=C(C)C)OC2=C1OC)O
The molecule is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a dibenzooxepine, a polyphenol and an aromatic ether.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCC/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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z)-icosatrienoyl-CoA(4-).
SMILES: CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC
The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has a role as an antifouling biocide, a xenobiotic and an environmental contaminant. It is an aryl sulfide, a member of cyclopropanes and a diamino-1,3,5-triazine. It derives from a 1,3,5-triazine-2,4-diamine. It derives from a hydride of a 1,3,5-triazine.
SMILES: CC1=C(C(=O)C(=C)O1)O
The molecule is a member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It is a member of furans, an enol, a cyclic ketone and an enone. It is a tautomer of a 2-methyl-5-methylenefuran-3,4-dione.
SMILES: C1=CC=C2C(=C1)C(=O)C(=O)N2
The molecule is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
The molecule is an ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a 1,2-distearoylphosphatidylethanolamine.