jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC2=C(C=C1O)OC(=O)C(=C2[O-])N
The molecule is an organic anion that is the conjugate base of 3-amino-4,7-dihydroxycoumarin, obtained by selective deprotonation of the 7-hydroxy group It is a conjugate base of a 3-amino-4,7-dihydroxycoumarin.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N=C=S
The molecule is the iminium cation of malachite green isothiocyanate. It has a role as a fluorochrome. It is a tertiary amine and an iminium ion.
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F
The molecule is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is an aromatic amino acid and an organofluorine compound. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate acid of a flufenamate.
SMILES: CCCCCCC(CCCCCCCCCCC(=O)[O-])O
The molecule is a hydroxy saturated fatty acid anion that is the conjugate base of 12-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 12-hydroxyoctadecanoic acid.
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)OP(=O)(O)O)O)O
The molecule is a scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-).
SMILES: C=C(C(=O)[O-])OP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phosphoenolpyruvic acid. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphoenolpyruvic acid.
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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)NC(=O)C)CO)CO)O)O)O)O
The molecule is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)O)N
The molecule is a tetrapeptide composed of L-aspartic acid, L-valine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine and a L-proline.
SMILES: CC1=C2C(=C(C(=C1OC)C=O)O)C(=O)C[C@H](O2)C3=CC=CC=C3
The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 8 and a formyl group at position 6. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde. It derives from a (2S)-flavanone.
SMILES: CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O
The molecule is a leukotriene that is the 14R-(S-cysteinylglycyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid.
SMILES: CCN1C=C/C(=C\\C=C\\C2=CC=[N+](C3=CC=CC=C23)CC)/C4=CC=CC=C41.[I-]
The molecule is a member of quinolines and an organic iodide salt. It has a role as a fluorochrome. It contains a cryptocyanin cation.
SMILES: COCCOCC1=C(C=CC(=N1)C(F)(F)F)C(=C2C(=O)[C@@H]3CC[C@@H](C3)C2=O)O
The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2, 3, and 6 by (2-methoxyethoxy)methyl, (2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl)carbonyl, and trifluoromethyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyridines, an aromatic ketone, a carbobicyclic compound, a beta-diketone, an organofluorine compound, an ether, an enol and an enone.
SMILES: C[C@@H](N)P(=O)(O)O
The molecule is a primary amino compound that is phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a conjugate acid of a (S)-(1-aminoethyl)phosphonate. It is an enantiomer of a (R)-(1-aminoethyl)phosphonic acid.
SMILES: C1=CC(=CC=C1C[C@H]([C@H](C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F
The molecule is a triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has a role as an epitope. It is a member of triazoles, an organofluorine compound and a secondary alcohol. It derives from a benzonitrile.
SMILES: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
The molecule is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. It derives from an ursodeoxycholic acid. It is a conjugate acid of an ursodeoxycholoyl-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)O)O)CO)O)O)O)O
The molecule is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.
SMILES: C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2.[Br-]
The molecule is a organic bromide salt of tiquizium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a tiquizium.
SMILES: CN1C2=C(C=CC(=C2)[N+](=O)[O-])C(=O)OC1=O
The molecule is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position. It is a benzoxazine and a C-nitro compound.
SMILES: CSCC[C@@H](C(=O)[O-])NC(=O)[O-]
The molecule is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-carboxy-L-methionine.
SMILES: C1=CC=C(C=C1)CC(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a fundamental metabolite, a chromogenic compound and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It derives from a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid.
SMILES: CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
The molecule is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a N-sulfonylcarboxamide, a C-nitro compound, an organofluorine compound, a member of monochlorobenzenes and a member of phenols. It is a conjugate acid of a fomesafen(1-).
SMILES: C([C@@H](C(=O)O)N)SN=O
The molecule is an L-cysteine derivative in which the sulfur atom carries a nitroso substituent. A cell-permeable low-molecular-weight nitrosothiol and nitric oxide donor. It has a role as a vasodilator agent, a platelet aggregation inhibitor and a hematologic agent. It is a L-cysteine derivative and a nitrosothio compound.
SMILES: CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)[NH3+]
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide B; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide B.
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(O2)O)O)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O
The molecule is a trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position. It has a role as a carbohydrate allergen.
SMILES: CC(C)C(CC(=O)O)(C(=O)O)O
The molecule is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-isopropylmalate(2-) and a 2-isopropylmalate.
SMILES: C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O[C@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O)OC
The molecule is a neolignan isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a neolignan, a member of phenols and a dimethoxybenzene.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a Delta(5),Delta(7)-sterol. It derives from a 5alpha-ergostane.
SMILES: C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
The molecule is a glycosylarabinose consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position. It is a tautomer of a 3-O-beta-D-galactopyranosyl-D-arabinose.
SMILES: CCOC(=O)C1=CC(=C(C(=C1)O)O)O
The molecule is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite.
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(COP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is a conjugate base of a dihydrostreptomycin 3'alpha,6-bisphosphate.
SMILES: CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCC(CO)O
The molecule is a phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol 18:3/16:1 and a L-alpha-phosphatidylglycerol.
SMILES: C[C@H](C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)[C@@H](C)O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)NC(=O)C)O
The molecule is an amino tetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is an amino tetrasaccharide and a member of acetamides.
SMILES: C(CCCCCCCCCO)CCCCCCCC/C=C/C(=O)O
The molecule is an omega-hydroxy fatty acid that is 21-hydroxyhenicosanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
The molecule is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-dopa(1-). It is an enantiomer of a D-dopa. It is a tautomer of a L-dopa zwitterion.
SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C)/C)C
The molecule is a carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol.
SMILES: CC1=C2C(=O)N[C@H](C3=NC(=CO3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C
The molecule is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
SMILES: C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
The molecule is an N-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The meso isomer. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer and an antineoplastic agent.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(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)CCCCCCCCCCCCCCC
The molecule is an anionic phospholipid arising from deprotonation of all three free phosphate OH groups of 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7. It is a conjugate base of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate).
SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6.Cl
The molecule is a hydrochloride obtained by combining the free base of spirit blue with one equivalent of hydrochloric acid. It has a role as a dye. It contains a spirit blue(1+).
SMILES: CC/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R)-hydroxy substituents. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a rat metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a leukotriene B5(1-).
SMILES: C1=CC(=NC=C1C(=O)O)N
The molecule is an aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-).
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C
The molecule is a beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholate. It is a beta-D-glucoside, a 7alpha-hydroxy steroid and a carboxylic acid anion. It derives from a chenodeoxycholate and a beta-D-glucose.
SMILES: C1COCCOCCOCCOCCO1
The molecule is a saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is a crown ether and a saturated organic heteromonocyclic parent.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCC)O
The molecule is a ceramide 1-phosphate in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylsphingosine 1-phosphate(2-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H](C(=C)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetylgalactosamine-5,6-ene. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetylgalactosamine-5,6-ene.
SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
The molecule is an oxazinoquinolone carrying carboxy, fluoro, methyl and 4-methylpiperazino substituents. A synthetic fluoroquinolone antibacterial agent, it inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. It has a role as a DNA synthesis inhibitor, an antiinfective agent and an antibacterial drug. It is an oxazinoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a 3-oxo monocarboxylic acid, an organic heterotricyclic compound, a quinolone antibiotic and a fluoroquinolone antibiotic.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)CO)O
The molecule is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydroxy group at position 2 of the ribose moiety has been replaced by a hydrogen. It is a deoxyribonucleoside and a N-glycosylpyrrolopyrimidine.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)[O-]
The molecule is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-[(9Z)-hexadecenoyl]glycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-[(9Z)-hexadecenoyl]glycine.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidic (icosanoic) acid with the hydroxy group of ethanol. It derives from an icosanoic acid.
SMILES: CCC(C)C(C(=O)O)NC
The molecule is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is an isoleucine derivative and a N-methyl-amino acid.
SMILES: CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC
The molecule is the cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a Cy3 dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.
SMILES: CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O
The molecule is a member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has a role as a plant metabolite and a mammalian metabolite. It is a member of phenols and an alkylbenzene.
SMILES: CCO[C@@]1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)[C@H]6C(O6)(C)C
The molecule is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and an epoxide.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@H](CCO)O
The molecule is an N-acyl-hexosamine that is the methyl alpha-glycoside of the terminal moiety, and presumed antigenic determinant, of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It has a role as an epitope. It is a N-acyl-hexosamine and a methyl mannoside. It derives from an alpha-D-mannose.
SMILES: COC1=C(C=C2[C@H]3C[C@@H]4C([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O
The molecule is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines, an aromatic ether, an olefinic compound, a member of phenols, an organic heterotetracyclic compound and a terpene glycoside.
SMILES: CC(C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4
The molecule is a fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from an isobutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.
SMILES: CS(=O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
The molecule is a member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has a role as a Camellia sinensis metabolite and a human urinary metabolite. It is a member of adenosines and a sulfoxide.
SMILES: CC1(CCC2=C(O1)C(=CC3=C2[C@H]4[C@@H](CO3)C5=CC6=C(C=C5O4)OCO6)O)C
The molecule is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a member of pterocarpans, an organic heterohexacyclic compound and a member of phenols.
SMILES: CNCC(=O)O
The molecule is a N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has a role as a glycine transporter 1 inhibitor, a glycine receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-alkylglycine, a N-methyl-amino acid and a member of N-methylglycines. It is a conjugate base of a sarcosinium. It is a conjugate acid of a sarcosinate. It is a tautomer of a sarcosine zwitterion.
SMILES: CN1C=C(C=CC1=O)C(=O)N
The molecule is a pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has a role as a metabolite and a mouse metabolite. It is a pyridinecarboxamide, a pyridone and a member of methylpyridines.
SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O
The molecule is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a vanillylmandelate.