jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCO[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)CO)O)O)O)O)O
The molecule is a glycoside resulting from attachment of a dodecyl group to the reducing-end anomeric centre of a beta-maltose molecule. It has a role as a detergent. It is a glycoside and a disaccharide derivative. It derives from a hydride of a beta-maltose.
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. It has a role as an algal metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 4-phosphate(2-).
SMILES: CC(C(=O)O)(C(=O)OC)N
The molecule is a dicarboxylic acid monoester that is alanine in which the hydrogen at position 2 is substituted by a methoxycarbonyl group. It is a methyl ester, a dicarboxylic acid monoester, an alpha-amino acid ester and an alanine derivative.
SMILES: C1=CC=C2C(=C1)C(=O)C=CN2
The molecule is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.
SMILES: C(CO[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)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)N
The molecule is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of two beta-D-glucosyl residues, an alpha-D-glucosyl residue and (at the reducing end) an alpha-D-galactosyl residue, all linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.
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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)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)CO)O)O)O)O)NC(=O)C)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)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O
The molecule is an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: C[NH2+][C@@H](CC1=CC=CC=C1)C(=O)[O-]
The molecule is zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-phenylalanine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is a conjugate base of an oscr#35-CoA.
SMILES: CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC
The molecule is an aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group. It is a member of (trifluoromethyl)benzenes, an aminoquinoline, an aromatic ether, a primary amino compound and a secondary amino compound.
SMILES: C[C@H]([C@H]1C(=O)N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C(C)C)O
The molecule is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. 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, a macrocycle, a member of 1,3-thiazoles, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary carboxamide.
SMILES: C1=CC(=CC(=C1)[O-])C(=O)O
The molecule is a monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoate. It is a conjugate base of a 3-hydroxybenzoic acid.
SMILES: C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O
The molecule is a glycosyloxyflavone and a flavone C-glycoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage and a alpha-L-arabinopyranosyl residue at position 8. It has been isolated from the roots and leaves of Petrorhagia velutina. It has a role as a plant metabolite. It is a glycosyloxyflavone, a flavone C-glycoside, a dihydroxyflavone and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
SMILES: C=C(C[C@@H](C(=O)[O-])[NH3+])Cl
The molecule is an L-alpha-amino acid zwitterion obtained from L-2-amino-4-chloropent-4-enoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\\N
The molecule is a dehydroamino acid that is the 2,3-didehydro derivative of tryptophan. It is a conjugate acid of an alpha,beta-didehydrotryptophanate(1-). It is a tautomer of a 2-iminio-3-(indol-3-yl)propanoate, an alpha,beta-didehydrotryptophan zwitterion and a 2-imino-3-(indol-3-yl)propanoic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
The molecule is a pentapeptide composed of two L-glutamic acid units, L-glutamine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tryptophan.
SMILES: CC1([C@H](C(=O)C2=C1NC3=CC=CC=C32)O)C
The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, an indole alkaloid, an organic heterotricyclic compound, a secondary alcohol and a secondary alpha-hydroxy ketone.
SMILES: CC[O-]
The molecule is an organic anion that is the conjugate base of ethanol. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an ethanol.
SMILES: C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
The molecule is a fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. It is a primary alcohol and a fluorotelomer alcohol. It derives from a decan-1-ol.
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O
The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).
SMILES: CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O)C
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group. It has a role as an antineoplastic agent. It is a member of xanthones and a monocarboxylic acid.
SMILES: CC1CCC(CC1O)C(=C)C
The molecule is a p-menthane monoterpenoid that is the dihydro derivative of carveol. It has a role as an acaricide, a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a secondary alcohol. It derives from a carveol.
SMILES: C1=CC(=CC=C1CO)S(=O)(=O)[O-]
The molecule is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-(hydroxymethyl)benzenesulfonic acid.
SMILES: CC(C)CNC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
SMILES: C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)/CO
The molecule is a organophosphate oxoanion that is ADP(3-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major structure at pH 7.3. It derives from an ADP(3-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-diphosphate.
SMILES: COC1=CC=C(C=C1)C2C(OC3=C(C2=O)C=CC(=C3)O)O
The molecule is a hydroxyisoflavanone that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position. It is a lactol, a hydroxyisoflavanone and a methoxyisoflavanone.
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CSSC[C@@H](C(=O)NC3=CC4=CC=CC=C4C=C3)N)N
The molecule is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, an organic disulfide and a dicarboxylic acid diamide. It derives from a L-cystine.
SMILES: C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
The molecule is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-).
SMILES: C(CCN)C[C@@H](C(=O)[O-])N
The molecule is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is an enantiomer of a D-lysinate.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O
The molecule is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-).
SMILES: CC(C(=O)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)CO)NC(=O)C
The molecule is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine, substituted on O-3 with a 1-carboxyethyl group and linked (1->4) to a second N-acetyl-beta-D-glucosamine residue. It is a glucosamine oligosaccharide and an amino disaccharide.
SMILES: CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)[O-])NC(=O)[C@@H](C2=CC=C(C=C2)O)N
The molecule is a thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine. It is a conjugate base of an amoxicilloyl-butylamine.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C
The molecule is a tetracyclic triterpenoid that is (20S)-protopanaxadiol which is substituted by beta-D-glucoside at the 6alpha position. It has a role as a plant metabolite. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a tetracyclic triterpenoid, a ginsenoside, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
SMILES: C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O
The molecule is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has R configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a hepatotoxic agent and a genotoxin. It is a member of cylindrospermopsins, a triazaacenaphthylene, an alkaloid, a pyrimidone, a secondary alcohol and an organic sulfate. It is a tautomer of a cylindrospermopsin zwitterion.
SMILES: CC1=C(C(=C(C=C1O)O)C=O)C
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 5 and 6 have been replaced by methyl groups. It has a role as a Penicillium metabolite.
SMILES: O[Te](=O)(=O)[O-]
The molecule is a monovalent inorganic anion obtained by removal of a proton from telluric acid. It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a telluric acid. It is a conjugate acid of a tellurate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)CO)CO)O)O)CO)O)O
The molecule is a branched amino pentasaccharide consisting of an N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-mannosyl-(1->4)-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid tetrasaccharide chain, to the alpha-D-mannosyl residue of which is also linked beta(1->2) a D-glucosyl residue. Epitope of Francisella tularensis. It has a role as an epitope.
SMILES: CCCCCCCCCCCCC
The molecule is a straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has a role as a plant metabolite and a volatile oil component.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position. It is a 15-oxo steroid and a 3beta-hydroxy steroid.
SMILES: [C-]#N.[Na+]
The molecule is a cyanide salt containing equal numbers of sodium cations and cyanide anions. It has a role as an EC 1.15.1.1 (superoxide dismutase) inhibitor. It is a cyanide salt, a one-carbon compound and a sodium salt.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)CO)O)O
The molecule is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is a conjugate base of a guanylyl-(3'->5')-cytidine.
SMILES: C(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)CCN
The molecule is a primary amide formed between lactobionic acid and hexane-1,6-diamine. It is a monocarboxylic acid amide and a glycosylglucose derivative. It derives from a lactobionic acid.
SMILES: CC(CC(=O)[O-])N
The molecule is a branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-aminobutanoic acid and a 3-aminobutanoic acid zwitterion.
SMILES: C[C@@H](CC1=CC=CC=C1)N
The molecule is a 1-phenylpropan-2-amine that has S configuration. It has a role as a neurotoxin, an adrenergic uptake inhibitor, a dopaminergic agent, a sympathomimetic agent, a dopamine uptake inhibitor and an adrenergic agent. It is an enantiomer of a (R)-amphetamine.
SMILES: CC[C@@H](CC[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 member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. It has a role as a plant metabolite and a marine metabolite. It is a 3beta-sterol, a member of phytosterols and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a poriferastane.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](CCC3=C)O)C
The molecule is a member of the class of D3 vitamins that is calciol in which the double bond at position 5 adopts a trans-configuration. During exposure to sunlight, previtamin D3 and vitamin D3 in the skin become photoisomerized to 5,6-trans-vitamin D3. It has a role as a human metabolite. It is a member of D3 vitamins, a seco-cholestane, a secondary alcohol and a hydroxy seco-steroid. It derives from a calciol.
SMILES: CCCCCCCCCCCCCCCC/C=C\\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 phosphatidylcholine (P-38:4) in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-icosatetraenoyl. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-38:4). It derives from an arachidonic acid.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O
The molecule is a glycosylsphingoid in which a beta-D-galactosyl residue is attached to the primary hydroxyl group of sphinganine. It is a conjugate base of a beta-D-galactosyl-(1<->1')-sphinganine(1+).
SMILES: CP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O
The molecule is a ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a ribose monophosphate and an organic phosphonate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-phosphate(3-).
SMILES: C1=CC2=C(C=C1Br)NC=C2C3=C(C(=O)NC3=O)C4=CN=CN4
The molecule is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.
SMILES: C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C
The molecule is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a metabolite. It is a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
The molecule is a flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a 3'-hydroxyflavonoid and a 7-hydroxyflavonol. It derives from a fisetin.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is the 3'-O-methyl derivative of luteolin. It has a role as an antineoplastic agent, an antioxidant and a metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a luteolin. It is a conjugate acid of a 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-).
SMILES: C(COP(=O)([O-])OC[C@@H](CO)O)[NH3+]
The molecule is major species at pH 7.3. It is a member of sn-glycerol 3-phosphates, a sn-glycerophosphodiester(1-) and a zwitterion. It is an enantiomer of a sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.
SMILES: CC(C)C1=C(C=C2C(=C1)CCC3=C2[C@@H](CCC3(C)C)O)O
The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols and a tricyclic diterpenoid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a hexacosanoyl-CoA.
SMILES: C1=CNC(=S)N=C1
The molecule is pyrimidine substituted at C-2 by a sulfanyl group. It has a role as a corrosion inhibitor and an allergen. It is a member of pyrimidines and an aryl thiol.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)N)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)CO)O)CO)O
The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an azabicycloalkane, an aminopyrimidine and a pyrimidone.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively (the S-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol and a 1,3-diacyl-sn-glycerol.
SMILES: C(CC(=O)[O-])C(=O)C=O
The molecule is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dioxopentanoic acid.
SMILES: C1CN(CCC1C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C2=CC=C(O2)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC3=CNC4=CC=CC=C43
The molecule is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and an amino acid amide.
SMILES: CC(C)[C@H](C(=O)[O-])[NH3+]
The molecule is a D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-valine.
SMILES: C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]
The molecule is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has a role as an indicator and a dye. It contains a 2,3,5-triphenyltetrazolium.
SMILES: C1=COC=N1
The molecule is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
The molecule is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. It derives from a L-tyrosine and a L-serine.
SMILES: C1=CC2=NC3=C(C=CC=C3N[C@H]2C(=C1)C(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid.
SMILES: CC(=O)OCC1=CC(=C(C=C1)OC)OC
The molecule is an acetate ester obtained by the formal condensation of (3,4-dimethoxyphenyl)methanol (veratryl alcohol) with acetic acid. It is an acetate ester and a dimethoxybenzene. It derives from a (3,4-dimethoxyphenyl)methanol.