jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dioleoylglycerol. It is an enantiomer of a 2,3-dioleoyl-sn-glycerol.
SMILES: CC1(C(NC(=O)C1=O)CC2=CC=C(C=C2)O)C
The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of phenols and a member of pyrrolidin-2-ones.
SMILES: C(C(=N)C(=O)O)C(=O)O
The molecule is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It derives from a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 3-O-(beta-D-glucuronide)(1-).
SMILES: COC1=C(C2=C(C=C1)C3=C(C(=O)C4=C(O3)C(=C(C=C4)OC)OC)OC2)O
The molecule is a hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a hydroxy homoflavonoid, an aromatic ether and an organic heterotetracyclic compound.
SMILES: CCCCC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O
The molecule is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-dehydro-leukotriene B4.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
SMILES: C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C(=CN2)C(=O)O
The molecule is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has a role as a plant metabolite. It is an indolyl carbohydrate, an indolyl carboxylic acid, a dicarboxylic acid and a beta-D-glucoside. It derives from an indole-3-carboxylic acid.
SMILES: COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC=C(C=C3)O
The molecule is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols. It derives from a terphenyllin.
SMILES: C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
The molecule is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has a role as an antipsychotic agent and a dopaminergic antagonist. It is a N-arylpiperazine, a N-alkylpiperazine, an aminopyridine, a tertiary amino compound, a member of monofluorobenzenes and an aromatic ketone.
SMILES: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)O)O)O
The molecule is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
SMILES: CCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O
The molecule is a fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has a role as a fluorochrome. It is a xanthene dye and an amidobenzoic acid. It derives from a fluorescin.
SMILES: CC/C=C\\C[C@@H]1[C@H](CCC1=O)CC(=O)OC
The molecule is a jasmonate ester that is the methyl ester of jasmonic acid. It has a role as a member of jasmonates, a plant metabolite and a plant hormone. It is a jasmonate ester and a methyl ester.
SMILES: C(C(C(C=N)O)O)O
The molecule is a triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4. It is an aldimine and a triol. It derives from a hydride of a butane.
SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]
The molecule is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
SMILES: CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2
The molecule is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines and an organobromine compound.
SMILES: CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O
The molecule is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
SMILES: CCC(=O)N1CCCC1C(=O)O
The molecule is a N-acylpyrrolidine that is proline substituted by a propanoyl group at the nitrogen atom. It is a N-acylpyrrolidine, a pyrrolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a proline.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having behenoyl (docosanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
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)C=C)O
The molecule is the S-acryloyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and an acrylic acid. It is a conjugate acid of an acryloyl-CoA(4-).
SMILES: CC1=CC=CC=C1OS(=O)(=O)[O-]
The molecule is a phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an o-cresol hydrogen sulfate.
SMILES: CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/CO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol. It specifically inhibits growth of renal cells in culture. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol.
SMILES: CC(=O)/C=C/C=C(\\C)/C=O
The molecule is a heptadienal that is hepta-2,4-dienal substituted by an oxo group at position 6 and a methyl group at position 2. It is a heptadienal, a methyl ketone and an enone.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
SMILES: C[N+](=C(N)N)CCC(CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])N2C=CC(=O)NC2=O)[NH3+]
The molecule is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a deaminohydroxyblasticidin S.
SMILES: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)[C@]2(C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
The molecule is a member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline. It has a role as a bacterial xenobiotic metabolite. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It derives from a tetracycline. It is a tautomer of an 11a-hydroxytetracycline zwitterion.
SMILES: C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)[O-])[C@H](CCO)CO)O)O)O
The molecule is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-versiconol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-versiconol.
SMILES: C1=C[C@H]([C@@](C=C1)(C(=O)O)O)O
The molecule is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
SMILES: CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4
The molecule is a member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of imidazoles, a benzodioxole and a member of methylpyridines.
SMILES: CC1=C(C=C(C=C1)N)N
The molecule is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has a role as a metabolite. It derives from a p-toluidine.
SMILES: C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
The molecule is a pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots. It has a role as an adenosine phosphodiesterase inhibitor, an EC 3.5.4.4 (adenosine deaminase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a member of piperidines, a pyrimidopyrimidine, a tertiary amino compound and a tetrol.
SMILES: C1=CC2=NNN=C2C=C1
The molecule is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.
SMILES: C1=CC=C(C=C1)C(=O)C/C=C/C(=O)C(=O)O
The molecule is a dioxo monocarboxylic acid that is 6-phenylhexa-3-enoic acid bearing oxo substituents at position3 2 and 6. It is a dioxo monocarboxylic acid, an enone and an aromatic ketone. It is a conjugate base of a 2,6-dioxo-6-phenylhexa-3-enoate(1-). It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid.
SMILES: CCCCCCCCCCC[C@@H](CC(=O)O)O
The molecule is a C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. It is a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoate. It is an enantiomer of a (R)-3-hydroxytetradecanoic acid.
SMILES: C(=O)([O-])[O-].[K+].[K+]
The molecule is a potassium salt that is the dipotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC)NC(=O)C)O)O)O
The molecule is a methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
SMILES: COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
The molecule is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol and a ferulic acid.
SMILES: CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2
The molecule is a carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine. It has a role as a juvenile hormone mimic, an environmental contaminant, a xenobiotic and an insecticide. It is an aromatic ether and a carbamate ester. It derives from a 4-phenoxyphenol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC
The molecule is a straight-chain alkane with 27 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
SMILES: CCCBr
The molecule is a bromoalkane that is propane carrying a bromo substituent at position 1. It has a role as a neurotoxin and a solvent. It is a bromoalkane and a bromohydrocarbon.
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)(CO)O
The molecule is conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a dihydrostreptomycin 6-phosphate.
SMILES: CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)([O-])[O-])C(=O)[O-])O)O
The molecule is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-galacturonic acid.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)N)O
The molecule is a tripeptide composed of L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-aspartic acid.
SMILES: C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
The molecule is a flavanone glycoside that is (+)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-epitaxifolin.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-isoleucine. It is a L-isoleucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-isoleucinate.
SMILES: COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)OC)O
The molecule is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis. It has a role as an antineoplastic agent, a prostaglandin antagonist and a plant metabolite. It is a ketone and a member of guaiacols.
SMILES: CC(C)C1=C(C=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O
The molecule is a diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a diterpenoid, a carbotricyclic compound, a member of phenols and a tertiary alcohol.
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
The molecule is a flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has a role as an antioxidant, an antineoplastic agent, a hepatoprotective agent and a plant metabolite. It is a flavonolignan, a polyphenol, an aromatic ether, a benzodioxine and a secondary alpha-hydroxy ketone.
SMILES: C(C(=O)[C@@H](C(=O)O)O)O
The molecule is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 3 as well as two hydroxy substituents at positions 2 and 4 (the S-enantiomer). It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a (S)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoic acid.
SMILES: CC(C)CCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
The molecule is a sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphing-4-enine(1+).
SMILES: C(C(C(=O)[O-])OP(=O)([O-])[O-])O
The molecule is a phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid. It has a role as a mouse metabolite. It is a conjugate base of a 2-phosphoglyceric acid.
SMILES: C(COP(=O)(O)OCC(C(=O)O)N)N=C(N)N
The molecule is a serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has a role as an animal metabolite. It is a member of guanidines, a serine derivative and an O-phosphoamino acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O
The molecule is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as a nutraceutical, an antineoplastic agent, a human metabolite, a Daphnia tenebrosa metabolite, a mouse metabolite and an algal metabolite. It is a docosahexaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.
SMILES: CCCCCCCO
The molecule is an alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol, an alkyl alcohol and a volatile organic compound. It derives from a hydride of a heptane.
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
SMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.O.[Na+]
The molecule is a hydrate that is the monohydrate of the sodium salt of meclofenamic acid. It is used for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an anticonvulsant, an antineoplastic agent, an antipyretic, an antirheumatic drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a sodium meclofenamate (anhydrous).
SMILES: C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a beta-D-mannoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-mannoside, an organobromine compound and a member of naphthalenes. It derives from a 6-bromo-2-naphthol.
SMILES: CC1C2CC(C(N2C1=O)C(=O)O)SCCN
The molecule is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and methyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is an organic heterobicyclic compound, a beta-lactam, a monocarboxylic acid, an aliphatic sulfide and a primary amino compound.
SMILES: C/C(=C/[C@@H]1[C@H](C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F)/C#N
The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an ether, an organofluorine insecticide, a tetrafluorobenzene and a nitrile. It derives from a chrysanthemic acid.
SMILES: C/C/1=C\\C[C@@H](/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)O
The molecule is a heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a germacranolide, a secondary allylic alcohol and a heterobicyclic compound. It derives from a costunolide.
SMILES: CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)/C)C
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine.
SMILES: CC(=O)C1=CC(=C(C=C1O)O)OS(=O)(=O)O
The molecule is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has a role as a xenobiotic metabolite, a rat metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.
SMILES: CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C.[Co]
The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is a conjugate base of a cobalt-precorrin-7.
SMILES: CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O
The molecule is a dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It is a member of amphetamines and a dicarboxylic acid diamide.