jablonkagroup/chebi_20 huggingface dataset:
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-mannosyl residue attached at position 5''. It is a beta-D-mannoside and a 7-deazaguanine ribonucleoside. It derives from a queuosine.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and eicosanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
SMILES: C[C@H](CCC(=O)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(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
The molecule is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a chenodeoxycholic acid 24-O-(beta-D-glucuronide).
SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C(=O)O)N
The molecule is a tetrapeptide composed of L-alanine, L-phenylalanine, L-tryptophan, and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-tryptophan and a L-asparagine.
SMILES: CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+]
The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It contains a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin-ammonium.
SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4([C@@H]6[C@@H](O6)O5)O
The molecule is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from an aflatoxin M1.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
SMILES: C1=C(NC=N1)C[C@@H](COP(=O)([O-])[O-])[NH3+]
The molecule is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinol phosphate.
SMILES: C([C@@H](C(=O)CO)O)C(=O)C(=O)O
The molecule is a dioxo monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-deoxy-D-glycero-hexo-2,5-diulosonate.
SMILES: CC1=C(C=CC(=C1C)OC)CC(C(=O)O)N
The molecule is a non-proteinogenic alpha-amino acid that is tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is a non-proteinogenic alpha-amino acid, a tyrosine derivative and a monomethoxybenzene.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])O
The molecule is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP) It is the predominant species at physiological pH. It has a role as a human metabolite. It is a conjugate base of a 3'-UMP.
SMILES: CC1(CC(C(=O)O1)CSC#N)C
The molecule is a butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.
SMILES: C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O
The molecule is a UDP-D-apiose in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-apiose(2-).
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is a C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has a role as an antioxidant and a metabolite. It is a C-glycosyl compound, a tetrahydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O)O
The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a prostanoid. It derives from a prostaglandin E2.
SMILES: CCCCCCCC(=O)OCCCC
The molecule is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol.
SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
The molecule is a dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide, a substituted aniline and a N-acyl-L-alpha-amino acid. It is a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate.
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@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
The molecule is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has a role as an epitope. It is a galactosamine oligosaccharide, an amino tetrasaccharide, a glucosamine oligosaccharide and a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
SMILES: CCCCCCCCCCCCCCCC1=C(C(=C(C(=C1C)C)C)O)O
The molecule is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.
SMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
The molecule is a chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. It has a role as a xenobiotic, an environmental contaminant and a loop diuretic. It is a sulfonamide, a chlorobenzoic acid and a member of furans.
SMILES: C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, an ether and a tirucallane triterpenoid.
SMILES: C1=C(N=C(S1)N)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H](N(C2=O)S(=O)(=O)O)COC(=O)N
The molecule is an N-sulfonated monobactam antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a carumonam(1-).
SMILES: CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4
The molecule is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye.
SMILES: CC1=CC=C(C=C1)NS(=O)(=O)N(C)C
The molecule is a member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite.
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(=O)([O-])OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)OP(=O)([O-])[O-])O)O
The molecule is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is a conjugate base of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate.
SMILES: CCOC
The molecule is an ether that is the methyl ether derivative of ethanol. It has a role as a Lewis base. It derives from an ethanol.
SMILES: CC(=CCC/C(=C(\\C)/COP(=O)(O)OP(=O)(O)O)/C)C
The molecule is an alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl. It derives from a geraniol. It is a conjugate acid of an (E)-2-methylgeranyl diphosphate(3-).
SMILES: C[C@H](CCC1=CC=C(C=C1)O)NC[C@@H](C2=CC=C(C=C2)O)O
The molecule is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have R configuration. It is the most active of the four diastereoisomers that make up the animal feed additive ractopamine. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is an enantiomer of an ent-butopamine.
SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC(=O)C)OC)OC)\\C)C
The molecule is an avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. It is an avermectin analogue, a semisynthetic derivative, a member of acetamides, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
SMILES: COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O
The molecule is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a cinnamate ester, a beta-D-glucoside, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a peonidin.
SMILES: C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O
The molecule is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. It derives from a L-tryptophan and a L-asparagine.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C
The molecule is a bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
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)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
The molecule is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3
The molecule is a member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, a member of cyclopropanes and an anilinopyrimidine fungicide.
SMILES: [C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O
The molecule is a myo-inositol monophosphate in which the phosphate group is located at position 6. It has a role as a metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 6-phosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C
The molecule is a glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has a role as a human xenobiotic metabolite. It is a glycosylceramide, a galactolipid and a cerebroside. It derives from a docosanoic acid.
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O
The molecule is a glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has a role as a plant metabolite. It is an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a glycitin.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-]
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucopyranoside.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-]
The molecule is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
The molecule is a mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is a monosaccharide derivative and a mycolate ester.
SMILES: COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
The molecule is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.
SMILES: C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is a cholestanoid, a member of dafachronic acids and a 3-oxo-5alpha-steroid.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)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[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O
The molecule is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide and an oligosaccharide sulfate.
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
The molecule is a dipeptide formed from L-alanyl and L-glutamine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gln zwitterion.
SMILES: COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
The molecule is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)O
The molecule is an omega-6 fatty acid that is tetratriacontanoic acid having four double bonds located at positions 19, 22, 25 and 28 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoate.
SMILES: C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C[C@H](CC3)C(=C)C4)(C)C
The molecule is a diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has a role as a plant metabolite. It is a diterpene, a polycyclic hydrocarbon and an olefinic compound.
SMILES: CCC/C=C/C(=O)O
The molecule is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.
SMILES: C1C(CNC1C(=O)[O-])O
The molecule is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is a conjugate base of a 4-hydroxyproline.
SMILES: C1=CC(=C(C=C1CCN)[N+](=O)[O-])O
The molecule is tyramine substituted at position 3 by a nitro group. It is a member of tyramines and a member of 2-nitrophenols. It derives from a tyramine. It is a tautomer of a 3-nitrotyramine zwitterion.
SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
The molecule is a 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has a role as a vitamin and a plant metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OCC(CO)O
The molecule is a 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has a role as a cyclooxygenase 2 inhibitor and an EC 3.1.1.4 (phospholipase A2) inhibitor. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
SMILES: CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC
The molecule is a glycopeptide that is vancomycin lacking the vancoaminyl residue. It has a role as an antimicrobial agent and a bacterial metabolite. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a tautomer of a devancoaminyl vancomycin zwitterion.
SMILES: C1[C@@H]2CC([C@H]1[C@@]([C@@H]2C3=CC=CC=C3)(C(=O)C4=CC=CC=C4)N)OC(=O)CCC(=O)O
The molecule is a dicarboxylic acid monoester that is succinic acid monoesterified with 6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-ol It is a primary amino compound, a dicarboxylic acid monoester, an aromatic ketone and a hemisuccinate. It derives from a succinic acid. It derives from a hydride of a norbornane.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[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)CO)O)O)O
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc.
SMILES: CC(C(=O)[O-])O.[Na+]
The molecule is an organic sodium salt having lactate as the counterion. It has a role as a food preservative and a food acidity regulator. It is an organic sodium salt and a lactate salt. It contains a lactate.
SMILES: [Na+].[Cl-]
The molecule is an inorganic chloride salt having sodium(1+) as the counterion. It has a role as an emetic and a flame retardant. It is an inorganic chloride and an inorganic sodium salt.
SMILES: CN[C@]1(CCCCC1=O)C2=CC=CC=C2Cl
The molecule is the R- (less active) enantiomer of ketamine. It has a role as an intravenous anaesthetic, an analgesic and a NMDA receptor antagonist. It is an enantiomer of an esketamine.
SMILES: CCCC(=O)[O-].[Na+]
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It contains a butyrate.
SMILES: C([C@@H]1[C@H]([C@H](C(O1)OP(=O)(O)O)O)O)O
The molecule is a ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has a role as a metabolite. It derives from a D-ribose.
SMILES: C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl.C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl.C(=C/C(=O)O)\\C(=O)O
The molecule is a fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole. It contains a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole fumarate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O
The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is tetracosananoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
The molecule is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate acid of a citrate(1-) and a citrate anion.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O
The molecule is an amino disaccharide consisting of beta-D-galactofyanosyl and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactofuranose and a N-acetyl-D-glucosamine.
SMILES: CNC1=CC=CC=C1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
The molecule is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 3'-MANT-GDP.