jablonkagroup/chebi_20 huggingface dataset:
SMILES: C(CCCCCCCC(CC(=O)O)O)CCCCCCCO
The molecule is a dihydroxy monocarboxylic acid that consists of octadecanoic (stearic) acid bearing two hydroxy substituents at positions 3 and 18. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 3,18-dihydroxyoctadecanoate.
SMILES: CC[C@@H](C(=O)O)N
The molecule is an optically active form of alpha-aminobutyric acid having L-configuration. It has a role as a human metabolite. It is an alpha-aminobutyric acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminobutyrate. It is an enantiomer of a D-alpha-aminobutyric acid. It is a tautomer of a L-alpha-aminobutyrate zwitterion.
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I
The molecule is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-iodohippuric acid. It is a conjugate base of a 2-iodohippuric acid.
SMILES: CCCCCC/C=C/CCCC(=O)O
The molecule is a dodecenoic acid having its double bond in the 5-position. It has a role as a human metabolite. It is a conjugate acid of a 5-dodecenoate.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NC1=CC=CC=C1
The molecule is a fatty amide conjugate of linoleic acid and aniline. It is an anilide and a fatty amide. It derives from a linoleic acid.
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)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O
The molecule is a branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)[O-])O
The molecule is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxoadipyl-CoA.
SMILES: COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O
The molecule is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and hydroxy groups at positions 2 and 8. It has a role as a plant metabolite. It is a member of dibenzofurans, an aromatic ether and a polyphenol. It derives from a hydride of a dibenzofuran.
SMILES: C1=CC=C2C(=C1)C(=C[NH+]2)C[C@@H](C(=O)O)N
The molecule is a tryptophanyl radical cation. It derives from a L-tryptophan. It is a conjugate acid of a L-tryptophanyl radical. It is an enantiomer of a D-tryptophanyl radical cation.
SMILES: CN1C=NC=C1C2=C(C(=O)NC2=O)C3=CNC4=C3C=CC(=C4)Br
The molecule is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
SMILES: CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5
The molecule is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an apoptosis inducer, an antineoplastic agent and an antiviral agent. It is a pyrazolotriazine, a member of pyrazoles, a member of piperidines, a secondary amino compound and an aromatic ether.
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.
SMILES: CC(C(=O)C1=CC=CC=C1)O
The molecule is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. It is an aromatic ketone and a secondary alpha-hydroxy ketone. It derives from a propiophenone.
SMILES: C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@@]26CC[C@@]1(OC6=O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C
The molecule is a triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a triterpenoid saponin, a delta-lactone, an alpha-L-arabinopyranoside, a monosaccharide derivative and a terpene lactone.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N
The molecule is a dipeptide formed from two L-tryptophan residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-tryptophan.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
SMILES: CC1CCC(CC1=O)C(=C)C
The molecule is a dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond. It has a role as a plant metabolite.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
The molecule is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.
SMILES: C(C(=O)[O-])(C(=O)[O-])[NH3+]
The molecule is conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an aminomalonic acid.
SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl
The molecule is a hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has a role as an antiviral drug and a nonstructural protein 5A inhibitor. It contains a daclatasvir(2+).
SMILES: C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\\CCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 7Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
SMILES: CC1([C@H]([C@H]2[C@@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C
The molecule is a member of the class of chalcones isolated from Tephrosia purpurea and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of phenols, a secondary alcohol, a cyclic ether and an organic heterotricyclic compound.
SMILES: C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. It derives from a L-glutamic acid and a L-glutamine.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O
The molecule is a cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. It derives from a gitoxigenin.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H](C(O2)O)O)O)O)O)O)O
The molecule is a glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a D-xylofuranose.
SMILES: COC1=CC=CC=C1[N+](=O)[O-]
The molecule is a member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C
The molecule is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
SMILES: C1=CC(=CC=C1N)[As](=O)(O)[O-].[Na+]
The molecule is an organoarsonic acid salt and an organic sodium salt. It has a role as an antisyphilitic drug. It contains an arsanilate(1-).
SMILES: C(=C/C(=O)[O-])\\C(=O)O
The molecule is a hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has a role as a fundamental metabolite. It is a conjugate base of a fumaric acid. It is a conjugate acid of a fumarate(2-).
SMILES: C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])[C@@]([C@@H]3CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]
The molecule is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a sirohydrochlorin.
SMILES: CC1=CC=C(C=C1)C(=O)NCC(=O)O
The molecule is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite.
SMILES: C1C(C=CC(C1=O)(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O)O
The molecule is a beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enoate ester, a member of phenols, a monosaccharide derivative, a beta-D-glucoside and a tertiary alpha-hydroxy ketone.
SMILES: CCOC(=O)CC[C@]1([C@@H](CC=C([C@@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)C(=C)C)C
The molecule is a triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a secondary alcohol and an ethyl ester. It derives from a lansiolic acid.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)NC(=O)C
The molecule is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It derives from a D-galactopyranose.
SMILES: C[C@H]1[C@]23CC(C[C@H]2C=C([C@@H]3CC(=O)O1)C(=O)[O-])(C)C
The molecule is a monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopentalenolactone D.
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC
The molecule is a diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has a role as a plant metabolite. It is a bridged compound, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a triol and a diterpene alkaloid. It derives from a hydride of an aconitane.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]
The molecule is a heme. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.
SMILES: [C-]#N.[C-]#N.C(=O)=[Fe]
The molecule is an iron coordination entity consisting of two cyano and one carbonyl group coordinated to a central iron atom. It is a metal carbonyl and an iron coordination entity.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O
The molecule is a very long-chain omega-6 fatty acid that is octacosanoic acid having four double bonds located at positions 13, 16, 19, 22 (the 13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoate.
SMILES: C1=CC=C(C(=C1)[N+]#N)S(=O)(=O)[O-]
The molecule is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)O
The molecule is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.
SMILES: C[C@@H](C(=O)[O-])OS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (S)-2-O-sulfolactic acid.
SMILES: C=CCCCCCCCCC(=O)O
The molecule is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has a role as a plant metabolite and an antifungal drug. It is a conjugate acid of a 10-undecenoate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
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]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O
The molecule is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)OC
The molecule is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of 4'-methoxyisoflavones.
SMILES: C[C@H]1[C@@H]2[C@@H](CC3=C2C=CC4=C3C=C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O[C@@H]1[C@@H]7C=C(C(=O)O7)C
The molecule is a terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a hexacyclic triterpenoid, a terpene lactone, a cyclic ether and a gamma-lactone.
SMILES: CC(=O)N[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[C@@H]3[C@@H]([C@H](C[C@H](O3)CO)O)O)O)O)O
The molecule is the N-glycosyl compound formed from the deoxy trisaccharide 4-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: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C(NC=NC98)N)O
The molecule is a single-stranded DNA polynucleotide consisting of a repeating sequence of one deoxyguanosine residue and two deoxycytosine residues, with all residues connected by 3'->5' phosphodiester linkages.
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32
The molecule is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a phenylalanine derivative. It derives from an indole-3-acetic acid.
SMILES: CC(C)CCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O
The molecule is a teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
SMILES: C1=CC=C(C=C1)[C@H](C(=O)O)O
The molecule is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid.
SMILES: C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)[NH+]3CCCCC3
The molecule is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of a (S)-benproperine. It is an enantiomer of a (R)-benproperine(1+).
SMILES: C1[C@@H]([C@H](C(=O)O1)O)O
The molecule is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has a role as a metabolite. It is a butan-4-olide and a diol. It is an enantiomer of a D-threonolactone.
SMILES: C[C@@H](C[C@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy 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 an ether, a tirucallane triterpenoid and a secondary alcohol.
SMILES: CC1=C2[C@@H](C[C@H]3[C@]4([C@H](C[C@@H]([C@@]35[C@@H]2O5)OC(=O)C)C(C=C[C@H]4OC(=O)C)(C)C)C)OC1=O
The molecule is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an abietane diterpenoid, an acetate ester, an epoxide and an organic heteropentacyclic compound.
SMILES: C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)CN=C(N)N
The molecule is a tripeptide composed of two L-glutamic acid and one L-arginine residues joined in sequence. It derives from a L-glutamic acid and a L-arginine.
SMILES: C(=C\\NC(=O)N)\\C(=O)O
The molecule is the (Z)-3-ureido derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a ureidoacrylate.
SMILES: CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]3(C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4)C(C)(C)C=C)C
The molecule is a notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has a role as an antifouling biocide, an Aspergillus metabolite and a mycotoxin. It is a dipeptide, an indole alkaloid, a pyrrolopyrazine, a notoamide and an organic heterotricyclic compound.
SMILES: C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N
The molecule is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). It derives from a N-octodecanoylsphinganine.
SMILES: C1=C(OC(=C1)C=O)C=O
The molecule is a member of the class of furans carrying two formyl substituents at positions 2 and 5. It is a member of furans, an arenecarbaldehyde and a dialdehyde.
SMILES: [H+].[H+].COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.[O-]S(=O)(=O)[O-]
The molecule is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 2:1 ratio. It has a role as an antimalarial. It contains a quinine and a quinine(1+).
SMILES: C1C/C(=C/C(=O)C(=O)O)/C=C[C@@H]1O
The molecule is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.
SMILES: C/C=C(\\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O)[O-]
The molecule is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a but-2-enoate ester and a tertiary amine oxide. It derives from a symphytine.
SMILES: CCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)O
The molecule is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a benzoate ester and an ethyl ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of an ethyl 4-hydroxybenzoate sulfate(1-).
SMILES: C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-formyltetrahydrofolic acid.
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)[NH+](C)C)O
The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin T. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent and an antineoplastic agent. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T.
SMILES: C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose.