jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)[O-])OO
The molecule is a hydroperoxy fatty acid anion that is the conjugate base of (R)-2-hydroperoxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyoctadecatrienoate, a hydroperoxy polyunsaturated fatty acid anion and a (2R)-2-hydroperoxy fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroperoxy-alpha-linolenic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
The molecule is a quaternary ammonium salt obtained by combining (R)-oleoylcarnitine with one molar equivalent of hydrogen chloride. It has a role as a human metabolite. It is a quaternary ammonium salt and an organic chloride salt.
SMILES: CC(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O
The molecule is a hydroxamic acid resulting from the formal condensation of the primary amino group of N-(3-aminopropyl)-N-hydroxyacetamide (2 mol eq.) with the carboxy groups at positions 1 and 3 of citric acid. It is a siderophore produced by Bacillus megaterium and Anabaena species. It has a role as a siderophore and a bacterial metabolite. It is a hydroxamic acid and a 2-hydroxy carboxylic acid. It derives from a citric acid.
SMILES: CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)OC)OO
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from a 12(R)-HPETE and a methyl arachidonate. It is an enantiomer of a 12(S)-HPETE methyl ester.
SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
The molecule is a dipeptide composed of L-leucine and L-alanine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine.
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)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)O)O
The molecule is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at posiitons 2 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp.
SMILES: C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
The molecule is a 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. It is a 26-oxo steroid, a cholestanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one.
SMILES: C[C@@H]([C@H](P(=O)([O-])[O-])SC[C@@H](C(=O)[O-])[NH3+])O
The molecule is an organophosphonate oxoanion obtained by deprotonation of the carboxy and phosphonate groups as well as protonation of the amino group of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate; major species at pH 7.3. It is an organophosphonate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate.
SMILES: C1=C(ONC1=O)CN
The molecule is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has a role as a fungal metabolite, a GABA agonist, a psychotropic drug and a oneirogen. It is a member of isoxazoles, a primary amino compound and an alkaloid.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O)O
The molecule is the conjugate base of prostaglandin E2; major species at pH 7.3. It has a role as an oxytocic and a human metabolite. It is a conjugate base of a prostaglandin E2.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C
The molecule is a retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antineoplastic agent, a keratolytic drug, a retinoid X receptor agonist and a metabolite. It is a conjugate base of a 9-cis-retinoic acid.
SMILES: CC1=CCC(C1(C)C)C2=CCCC(C2)CO
The molecule is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O
The molecule is a linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
SMILES: C(CC(=O)O)C(=O)C(=O)[O-]
The molecule is a dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid. It has a role as a fundamental metabolite. It derives from a glutarate(1-). It is a conjugate base of a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutarate(2-).
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
The molecule is a 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, a human metabolite and a mouse metabolite. It is a conjugate base of a sphinganine(1+).
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C[C@@H](CC1=CC=CC=C1)[NH+](C)CC2=CC=CC=C2.[Cl-]
The molecule is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine.
SMILES: CCCCC[C@@H](/C=C/C1=C(C(N(C1=O)CCCC[C@@H](C(=O)O)N)C)C/C=C\\CCCC(=O)O)O
The molecule is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). It contains a gamma-lactam ring. It derives from a levuglandin E2.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
The molecule is a pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol, a secondary alcohol and a diol. It derives from a beta-amyrin.
SMILES: C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a herbicide.
SMILES: [B-](F)(F)(F)F
The molecule is a boron fluoride. It is a conjugate base of a tetrafluoroboric acid. It derives from a hydride of a borohydride.
SMILES: CC(=O)O[C@@H]1C[C@@]2([C@H](C(=O)C[C@](O2)(C)C=C)[C@@]3([C@@H]1C(CC[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)C)C)C
The molecule is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O
The molecule is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a 17beta-estradiol.
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
The molecule is a kaempferol O-glucoside that is kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a rutinoside, a trihydroxyflavone, a disaccharide derivative and a kaempferol O-glucoside.
SMILES: CC(=CCC/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-])[O-])/C)/C)/C)/C)/C)/C)/C)C
The molecule is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3 It is a conjugate base of an all-trans-octaprenyl diphosphate.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
The molecule is a 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has a role as a human urinary metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholenoic acid and a bile acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxochol-4-en-24-oate.
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 carbohydrate acid derivative anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion, a carboxylic acid anion and a heparosan D-glucuronic acid zwitterion. It is a conjugate base of a heparosan-N-sulfate D-glucuronic acid.
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)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OCC(CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho oligosaccharide where 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-).
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C
The molecule is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin.
SMILES: CN1C=NC(=C1C[C@@H](C(=O)O)N(C)C)S
The molecule is a L-histidine derivative that is N,N-dimethyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, an antioxidant and a radical scavenger. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol C zwitterion.
SMILES: C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C
The molecule is a steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 25-O-(beta-D-glucuronide).
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)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)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
The molecule is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine.
SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
The molecule is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.
SMILES: C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CC[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
SMILES: C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a 12-hydroxy steroid, a 25-hydroxy steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 23-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
SMILES: CC1=CC=C(C=C1)NC(=O)C
The molecule is a member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It is a member of toluenes and a member of acetamides. It derives from a p-toluidine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
SMILES: C1=CC2=C(C(=C1)O)NC=C2C[C@@H](C(=O)O)N
The molecule is an optically active form of 7-hydroxytryptophan having L-configuration. It is a 7-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative.
SMILES: CCCCC[C@H]1CCCCCCCCCC(=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)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C5=CC=CC=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)OC(=O)[C@@H](C)CC)C)O[C@@H]7[C@H]([C@H]([C@H](O[C@H]7O1)C)O)O)O
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid and a jalapinolic acid.
SMILES: C(=C\\C(=O)O)\\C(=C/C(=O)O)\\Cl
The molecule is a 3-chloromuconic acid that is cis,cis-muconic acid substituted by a chloro substituent at position 3. It derives from a cis,cis-muconic acid. It is a conjugate acid of a 3-chloro-cis,cis-muconate(2-).
SMILES: C1=CC(=CC=C1CCNC(=O)CCCS)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)OS(=O)(=O)O)O)O
The molecule is a beta-D-galactoside that is the 4-[2-(4-sulfanylbutanamido)ethyl]phenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-).
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
The molecule is a kanamycin that is kanamycin B in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin B. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin B(4+).
SMILES: CC(=O)NCCCCN
The molecule is an N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. It has a role as a metabolite and a mouse metabolite. It is a N-monoacetylalkane-alpha,omega-diamine and a N-substituted putrescine. It is a conjugate base of a N-acetylputrescinium.
SMILES: CCC(CC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)[O-])O)O
The molecule is a thromboxane anion that is the conjugate base of 18-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 18-hydroxycarbocyclic thromboxane A2.
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and a C-nitro compound. It derives from a pyruvic acid and a 2,6-dinitrophenol.
SMILES: C/C(=C\\CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)/CC/C=C(\\C)/CC[C@H]3C(O3)(C)C
The molecule is a triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound, a secondary alcohol, an olefinic compound and an epoxide.
SMILES: C1=C[C@@H]([C@@H]([C@H]1NCC2=CN(C3=C2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O
The molecule is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''. It is a 7-deazaguanine ribonucleoside, a beta-D-galactoside and a monosaccharide derivative. It derives from a queuosine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4
The molecule is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine.
SMILES: C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O
The molecule is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(1-). It is a conjugate acid of a pentetate(3-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-beta-D-glucosamine.
SMILES: C1C=CC=N1
The molecule is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is a tautomer of a 3H-pyrrole and a 1H-pyrrole.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F
The molecule is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent.
SMILES: CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
The molecule is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.
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)C4=CCCCC4=O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O
The molecule is a mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-).
SMILES: CC/C=C\\C/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA.
SMILES: C1=CC(=C(C=C1O)C(=O)O)O
The molecule is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.
SMILES: C[C@H]1CC[C@@H]([C@@H]2[C@@]13[C@H]2[C@@](CC3)(C)O)C(C)C
The molecule is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
SMILES: C1=CC=C(C(=C1)CO)O
The molecule is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It derives from a phenol and a benzyl alcohol.
SMILES: CC(=CCCC(C)(C=C)O)C
The molecule is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid.
SMILES: C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is a conjugate base of a benazolin.
SMILES: C[C@@H]([C@H](CC(=O)C(=O)O)O)O
The molecule is a ketoaldonic acid and a hexonic acid. It derives from a L-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-fuconate.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC(=O)[C@H](CCO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O
The molecule is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.