jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1OC2=C(O1)C=C3C(=C2)C4=C5C(=CC6=C4OCO6)C=CN=C5C3=O
The molecule is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has a role as a plant metabolite. It is an organic heterohexacyclic compound, a cyclic acetal, a cyclic ketone, an organonitrogen heterocyclic compound and an oxoaporphine alkaloid.
SMILES: CC[NH+](CC)CC.CC1(C=C(C2=C(N1CCCCCC(=O)ON3C(=O)CCC3=O)C=C4C(=C2)C(=CC(=O)O4)C(F)(F)F)CS(=O)(=O)[O-])C
The molecule is a methanesulfonate salt, a pyrrolidinone and an organic heterotricyclic compound. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 430(1-).
SMILES: CC(=CCC1=C2C3=C([C@]4([C@H](C3)CC[C@@]5([C@@]4(CC[C@H]6[C@]57[C@H](O7)[C@H]8[C@H](O6)C(O[C@H](O8)C=C(C)C)(C)C)C)O)C)NC2=CC=C1)C
The molecule is a natural product found in Albophoma yamanashiensis. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal.
SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)C[C@@H](C(=C)C)O)O)O)CC=C(C)C)O)C
The molecule is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3', prenyl groups at positions 6 and 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol and a tetrahydroxyflavone.
SMILES: C=C[C@@H](/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
The molecule is a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1E,3S configuration. A natural product found in Chamaecyparis obtusa. It has a role as a metabolite. It is a norlignan and a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene.
SMILES: C([C@@H](C(=O)O)N)S/C(=C/Cl)/Cl
The molecule is an L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group. It is an organochlorine compound, a monocarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoscoparin.
SMILES: C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2
The molecule is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of perylenes.
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@H](C(=O)O)N
The molecule is a dicarboxylic acid, a D-serine derivative, a D-alpha-amino acid and a nocardicin. It is a conjugate acid of a nocardicin A(1-) and a nocardicin A(2-).
SMILES: CCCCNC(=O)OCC#CI
The molecule is a carbamate ester that is carbamic acid in which the nitrogen has been substituted by a butyl group and in which the hydrogen of the carboxy group is replaced by a 1-iodoprop-2-yn-3-yl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, water-based inks, metal working fluids, textiles, and numerous consumer products. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, an organoiodine compound, an acetylenic compound and a carbamate fungicide.
SMILES: C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C
The molecule is a cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has a role as an insect repellent, a plant metabolite, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)CO)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O
The molecule is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)OC)OO
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. It is a fatty acid methyl ester and a hydroperoxy fatty ester. It derives from a methyl arachidonate and a 12(S)-HPETE. It is an enantiomer of a 12(R)-HPETE methyl ester.
SMILES: CCCCCCCCC/C=C\\O
The molecule is a fatty alcohol 11:1 that is undecanol containing a double bond located at position 1; a minor tautomer of undecanal. It is an enol and a fatty alcohol. It is a tautomer of an undecanal.
SMILES: C1=CC=C(C=C1)C2=CC(=NC=N2)I
The molecule is a member of the class of pyrimidines carrying iodo and phenyl substituents at positions 4 and 6 respectively. It has a role as a macrophage migration inhibitory factor inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrimidines, a biaryl and an organoiodine compound.
SMILES: CC1=NC=C(N1C)[N+](=O)[O-]
The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to suspicions of it being carcinogenic. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a C-nitro compound and a member of imidazoles.
SMILES: CC(=O)NCCC(=O)O
The molecule is the N-acetyl derivative of beta-alanine. It is a N-acetyl-amino acid and a beta-alanine derivative. It is a conjugate acid of a N-acetyl-beta-alaninate.
SMILES: CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O[C@H]5[C@@H](OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=CC=C8)O)C(C)(C)O)O)C
The molecule is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as a plant metabolite. It is a member of pyranoxanthones and a polyphenol.
SMILES: CCCCCCC(CCCC)COS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of 2-butyloctyl hydrogen sulfate, obtained by deprotonation of the sulfate group. Major microspecies at pH 7.3. It is a conjugate base of a 2-butyloctyl hydrogen sulfate.
SMILES: C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O
The molecule is an epoxycarotenol that is found in brown seaweed and which exhibits anti-cancer, anti-diabetic, anti-oxidative and neuroprotective properties. It has a role as an algal metabolite, a CFTR potentiator, a food antioxidant, a neuroprotective agent, a hypoglycemic agent, an apoptosis inhibitor, a hepatoprotective agent, a marine metabolite and a plant metabolite. It is an epoxycarotenol, an acetate ester, a secondary alcohol, a tertiary alcohol and a member of allenes.
SMILES: C1=CC(OC1=O)(CC(=O)[O-])Cl
The molecule is the conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It is a conjugate base of a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid.
SMILES: CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)[C@@H](CC)OC(=O)C)CC(O2)C(C)(C)O
The molecule is an acetate ester, a furanocoumarin, a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antineoplastic agent.
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
The molecule is a dimethoxyflavone that is the 6,4'-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a scutellarein.
SMILES: C(CCCCCCCCC(=O)O)CCCCCCCCO
The molecule is an omega-hydroxy-long-chain fatty acid that is octadecanoic (stearic) acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It has a role as an apoptosis inducer. It is a hydroxyoctadecanoic acid and an omega-hydroxy-long-chain fatty acid. It is a conjugate acid of a 18-hydroxyoctadecanoate.
SMILES: CCCCCCCCCCNS(=O)(=O)O
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a decyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a decylsulfamate.
SMILES: CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6
The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O
The molecule is a quercetin O-glucoside that consists of quercetin attached to a beta-D-glucopyranosyl moiety at position 7 and a alpha-L-6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside and a cinnamate ester. It derives from a trans-4-coumaric acid.
SMILES: CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O
The molecule is the anion resulting from removal of a proton from the nitrogen at the 3 position (between the two carbonyl gropus) of riboflavin. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a riboflavin.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O
The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a galactooligosaccharide, a beta-D-galactoside and a glycosylgalactose.
SMILES: CC(C)[C@@H](C(=O)O)[NH3+]
The molecule is the L-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a L-valine. It is an enantiomer of a D-valinium.
SMILES: C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)[NH3+]
The molecule is an alpha-amino-acid cation that is the conjugate acid of L-pyrrolysine, obtained by deprotonation of the alpha-amino group. It is a conjugate acid of a L-pyrrolysine.
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[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)[C@H](C(=O)NCCC(=O)NCCS)O
The molecule is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-).
SMILES: CC(C(=O)C(=O)[O-])C(=O)[O-]
The molecule is dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid. It is a conjugate base of a 2-methyl-3-oxosuccinic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-).
SMILES: CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O)O
The molecule is a DiHETE that consists of 6E,8Z,11Z,13E-icosatetraenoic acid having the two hydroxy groups located at positions 5 and 15. It has a role as a metabolite. It derives from a 5-HETE.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O
The molecule is a linear amino tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages.
SMILES: C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5.[Cl-]
The molecule is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has a role as a dye, an apoptosis inducer and an antineoplastic agent. It contains a tetrazolium violet(1+).
SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2N
The molecule is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It derives from a suberic acid.
SMILES: CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3
The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound.
SMILES: CCCCCOC(=O)CC
The molecule is a propanoate ester of pentan-1-ol. It has a role as a fungal metabolite. It derives from a pentan-1-ol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCC(=O)O)O
The molecule is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid with the hydroxy group located at position 11. It has a role as a metabolite.
SMILES: CC(C)CC(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a 4-methyl-2-oxopentanoic acid.
SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C
The molecule is a diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
SMILES: C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C
The molecule is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist.
SMILES: CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
The molecule is a member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has a role as an antineoplastic agent and a salt-inducible kinase 2 inhibitor. It is a dimethoxybenzene, an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a secondary amino compound and a member of phenylureas.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)CO)O)O)O)O)O
The molecule is a linear amino tetrasaccharide comprising alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucose and N-acetyl-alpha-glucose residues linked sequentially (1->2), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
The molecule is a monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a biphenylyltetrazole, a monocarboxylic acid amide and a monocarboxylic acid.
SMILES: C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)OC)OC
The molecule is a lignan that is 2,3-diemthylbutane substituted by a 3,4,5-trimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a member of methoxybenzenes.
SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O
The molecule is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an guanosine ribonucleotide; major species at pH 7.3.
SMILES: C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O
The molecule is a sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis. It has a role as a melanin synthesis inhibitor and a metabolite. It is an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
SMILES: CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C
The molecule is the organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate. It is a conjugate base of a farnesyl triphosphate(3-).
SMILES: CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
The molecule is a limonoid found in Azadirachta indica. It has a role as a plant metabolite and a pesticide. It is an acetate ester, a limonoid, a member of furans, a cyclic terpene ketone, an enone, a tetracyclic triterpenoid and a methyl ester.
SMILES: C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O)O
The molecule is a carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a tetrahydroxyflavone and a carboxylic ester. It derives from a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside and a trans-caffeic acid. It is a conjugate acid of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-).
SMILES: CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F
The molecule is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is an organofluorine compound, a member of 1,3-thiazoles, a N-acylpiperidine, an isoxazoline, a member of pyrazoles, a tertiary carboxamide, a member of monochlorobenzenes and a methanesulfonate ester.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)N)O)O
The molecule is a phosphosphingolipid that is phytosphingosine bearing a phospho group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a phytosphingosine. It is a conjugate acid of a phytosphingosine 1-phosphate(1-).
SMILES: CC1=CC(=CC(=C1OC)O)C[C@@H](C(=O)O)N
The molecule is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion.
SMILES: CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])/C)/C)C
The molecule is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate base of a farnesyl triphosphate. It is a conjugate acid of a farnesyl triphosphate(4-).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC[C@H](CC(=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)O
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-).
SMILES: CCN(CCO)N=O
The molecule is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol. It derives from a N-nitrosodiethylamine.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O
The molecule is the beta-anomer of D-glucose 1-phosphate. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 1-phosphate(2-).
SMILES: C#[N+]C1CCCCC1
The molecule is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide.
SMILES: C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3 It is a tetrahydrofolate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydrofolic acid.
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@@H](O2)O)O)O)O)O)O)O)O
The molecule is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has a role as an epitope.
SMILES: CC1=CC2=C(C=C1N)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
The molecule is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. It is a benzopteridine, an aromatic amine, a tetrol and a primary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin(1-).
SMILES: CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4OC(=O)CC)C
The molecule is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.