jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCC/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 5Z,8Z,11Z,14Z-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a (Z)-hexadec-7-enoic acid and an arachidonic acid.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OCC(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is a C-nitro compound, a glutathione derivative, an organic sulfide and an aromatic ether.
SMILES: C1=CC=C(C(=C1)C(=O)C(=O)[O-])N
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-aminophenylglyoxylic acid.
SMILES: COC(=O)N1CCC(C1)CO
The molecule is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OP(=O)(O)OP(=O)(O)O
The molecule is a monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (+)-borneol. It is a conjugate acid of a (+)-bornyl diphosphate(3-). It is an enantiomer of a (-)-bornyl diphosphate.
SMILES: CC1(CCCC(O1)(C)C=C)C
The molecule is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound.
SMILES: CC(=O)NC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)OC
The molecule is a beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen glucuronide.
SMILES: C1CC(=O)N(C1=O)Cl
The molecule is a five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. It is a pyrrolidinone and a dicarboximide. It derives from a succinimide.
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
The molecule is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.
SMILES: CSCCCCCCC[C@@H](C(=O)O)N(O)O
The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxypentahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-pentahomomethioninate.
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
The molecule is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has a role as a metabolite, an antifungal agent, an antiviral agent, an antineoplastic agent, an anti-inflammatory agent, a hepatoprotective agent, an apoptosis inducer and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a spirostanyl glycoside, a spiroketal, a hexacyclic triterpenoid and a trisaccharide derivative. It derives from a diosgenin. It derives from a hydride of a spirostan.
SMILES: C1CC(=O)NC1
The molecule is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite.
SMILES: C1=CON=C1
The molecule is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine 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: CCCCCC/C=C\\CCCCCCCCC/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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-icosadienoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-icosadienoyl-CoA(4-).
SMILES: C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C
The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.
SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO
The molecule is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It derives from an octaethylene glycol.
SMILES: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a sweetening agent, a nutraceutical, a micronutrient, a xenobiotic, an environmental contaminant, an apoptosis inhibitor and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is a dipeptide, a carboxylic acid and a methyl ester. It derives from a L-aspartic acid and a methyl L-phenylalaninate.
SMILES: C1=CC(=CC=C1/C=C\\C2=CC3=C(C=C2)O[C@H]([C@@H]3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O
The molecule is a stilbenoid that is the (2R,3R)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3S)-cis-delta-viniferin.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a plant metabolite. It is a lysophosphatidylethanolamine 16:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a hexadecanoic acid. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: C(COC(=O)CCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]
The molecule is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an O-succinyl-L-homoserine.
SMILES: C(CC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)CCO
The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).
SMILES: CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@@](C(=O)N1)(CN)O)O
The molecule is a dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-delta-lactam) with the amino group of L-threonine. It is a L-threonine derivative, a member of piperidones, a delta-lactam, a tertiary alcohol, a primary amino compound, a secondary alcohol and a dipeptide. It derives from a tabtoxinine-delta-lactam.
SMILES: CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)C2=CC3=CC4=C(N3)CCCC4
The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles and a sulfonamide.
SMILES: CC(=O)N[C@@H](C[S@@](=O)CC=C)C(=O)[O-]
The molecule is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylalliin.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=C(C=C2)F)O)O
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
SMILES: C/C(=C\\C1CCCC2=C1C3=C(O2)C=CC(=C3)O)/C=C(/C=C/C(=O)[O-])\\OC
The molecule is a monocarboxylic acid anion that is the conjugate base of cuevaene A, obtained by deprotonation of the carboxy group.
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O
The molecule is a tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3. It is a tricarboxylic acid trianion and a carbohydrate acid derivative anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-).
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 glycosylgalactose composed of alpha-D-mannopyranose and alpha-D-galactopyranose units. It has a role as a plant metabolite and a mouse metabolite.
SMILES: CC(C)CCCC(=O)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 oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. It is a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from an octanoyl-CoA and a 7-methyl-3-oxooctanoic acid.
SMILES: C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O
The molecule is a polycyclic cage that is the 9-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
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)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OCCCCCN)CO)NC(=O)C)NC(=O)C)O)O
The molecule is a linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a glycoside and a trisaccharide derivative.
SMILES: CC(=C)CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
The molecule is a hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has a role as a cytokinin. It is a hydrocarbyladenosine and an isoprenoid.
SMILES: CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
The molecule is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug.
SMILES: [H+].C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]
The molecule is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(2-).
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C
The molecule is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It derives from an ampicillin.
SMILES: C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione.
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
The molecule is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester, a polyketide, a member of phenols and a tertiary alcohol. It derives from an aklavinone. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T zwitterion.
SMILES: CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C
The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
The molecule is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphate(2-).
SMILES: C([C@@H]1[C@@]2([C@H]([C@@H](O1)N3[C@@H]2NC4=C3N=C(NC4=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
The molecule is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).
SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
The molecule is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-triphosphate.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O
The molecule is a non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has a role as an Escherichia coli metabolite and an immunogen. It is a L-tyrosine derivative, an O(4)-phosphotyrosine and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-phosphonato-L-tyrosine(2-). It is an enantiomer of an O(4)-phospho-D-tyrosine.
SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2[O-])O)O)O
The molecule is a phenolate anion that is the conjugate base of 2',4,4',6'-tetrahydroxychalcone, obtained by deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It has a role as an anti-allergic agent, an anti-inflammatory agent and a metabolite. It is a phenolate anion, a 2',4,4',6'-tetrahydroxychalcone and a 2-acyl-4-prenylphloroglucinol(1-).
SMILES: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
The molecule is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acetyl-amino acid and a tryptophan derivative. It is a conjugate acid of a N-acetyltryptophanate.
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(C(=O)NCCC(=O)NCCSC(=O)CC(=O)/C=C/C4=CC(=C(C=C4)O)OC)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 feruloylacetic acid. It is a conjugate acid of a feruloylacetyl-CoA(4-) and a trans-feruloylacetyl-CoA(4-).
SMILES: CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
The molecule is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O
The molecule is a trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose.
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O
The molecule is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
SMILES: CCC[C@H](C(=O)O)N
The molecule is a 2-aminopentanoic acid that has R-configuration. It is a D-alpha-amino acid and a 2-aminopentanoic acid. It is an enantiomer of a L-2-aminopentanoic acid.
SMILES: C[C@H](/C=C(\\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C
The molecule is a trichostatin and a hydroxamic acid. It has a role as a bacterial metabolite. It derives from a (R)-trichostatic acid.
SMILES: CC1=CC(=C(C=C1)C)C(=O)O
The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.
SMILES: CCCC(=O)OCC(CO)OC(=O)CCC
The molecule is a dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. It has a role as a Mycoplasma genitalium metabolite. It is a primary alcohol and a dibutyrin.
SMILES: CC1=CC(=CC(=C1O)O)Cl
The molecule is a chlorocatechol that iscatechol in which the hydrogens at positions 3 and 5 have been replaced by methyl and chlorine, respectively. It is a chlorocatechol, a member of monochlorobenzenes and a methylcatechol.
SMILES: CSCCCCC/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 a thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. It derives from a pentylglucosinolate. It is a conjugate base of a glucoberteroin.
SMILES: OP([O-])[O-]
The molecule is a divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. It is a phosphite ion and a divalent inorganic anion. It is a conjugate base of a dihydrogenphosphite. It is a conjugate acid of a phosphite(3-).
SMILES: CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E2(1-).
SMILES: C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
The molecule is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has a role as an explosive. It is a member of 1,3,5-triazinanes and a N-nitro compound.
SMILES: C[C@@H]1CCN2[C@@]13C[C@H]4[C@@](C2)(C[C@]5(C4(C)C)CC(=O)N(C5=O)C)N(C3=O)C
The molecule is an alkaloid isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is an alkaloid, an azaspiro compound and a dicarboximide.
SMILES: C[N+]1=C(C2=CC(=C(C=C2CC1)OC)O)CC3=CC(=C(C=C3)OC)O
The molecule is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic cation. It derives from a reticuline.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)O
The molecule is a very long-chain omega-6 fatty acid that is triacontanoic acid having five double bonds located at positions 12, 15, 18, 21 and 24 (the 12Z,15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate.
SMILES: C1C(C1N)C2=CC=CC=C2
The molecule is a member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a primary amine and a member of benzenes.
SMILES: COC1=CC(=CC2=C1C(=O)C(O2)(CC3=CC=C(C=C3)O)O)O
The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a polyphenol, an aromatic ether and a member of 1-benzofurans.