jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1C(NC(=O)N1)C(=O)O
The molecule is this compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. It is an imidazolidinone, a member of ureas and a monocarboxylic acid. It derives from an alpha-amino acid.
SMILES: C/C/1=C/C=C(/CCC2=C[C@@H](C/C(=C/CC1)/C)OC2=O)\\C(=C)C
The molecule is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])[131I].[Na+]
The molecule is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])OP(=O)([O-])OCC[NH3+])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 4'-(2-aminoethyl diphosphate).
SMILES: CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl
The molecule is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as an Aspergillus metabolite, a Penicillium metabolite and a mycotoxin. It is an alpha-amino acid ester, a phenylalanine derivative and a member of isochromanes. It derives from an ochratoxin A.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-oxo-fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-oxotetracosanoic acid. It is a conjugate acid of a 3-oxotetracosanoyl-CoA(4-).
SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
The molecule is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It has a role as a non-steroidal anti-inflammatory drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a prodrug and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone, a dihydroxyflavone and a monosaccharide derivative. It derives from a baicalein. It is a conjugate acid of a baicalin(1-).
SMILES: C([C@@H](C(=O)[O-])[NH3+])O
The molecule is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. It is an enantiomer of a D-serine zwitterion. It is a tautomer of a L-serine.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)C2=CC=CC=C2
The molecule is an N-acyl-L-alpha-amino acid anionresulting from the deprotonation of the carboxy group of N-benzoyl-L-phenylalanine. The major species at pH 7.3. It is a conjugate base of a N-benzoyl-L-phenylalanine.
SMILES: CC(C)CC=O
The molecule is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite.
SMILES: COP(=O)(OC)OC
The molecule is a trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has a role as an insect attractant.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O
The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine.
SMILES: C[Se]C[C@@H](C(=O)[O-])N
The molecule is an L-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinate.
SMILES: C1CO1
The molecule is a saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has a role as a mouse metabolite, an allergen and a mutagen. It is a saturated organic heteromonocyclic parent, an oxacycle and a gas molecular entity.
SMILES: C1=C(C(=O)NC(=O)N1)CO
The molecule is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It derives from a uracil.
SMILES: C1=C(C=[N+](C=C1C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])[O-])O)O)C(=O)[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate.
SMILES: CCCCCCCC/C=C\\CC(=O)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
The molecule is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (5Z)-3-oxotetradecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-3-oxotetradecenoyl-CoA.
SMILES: C1[C@@H]([C@H](COC1(C(=O)[O-])O)O)O
The molecule is a carbohydrate acid anion that is the conjugate base of 3-deoxy-L-threo-hex-2-ulopyranosonic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-deoxy-L-threo-hex-2-ulopyranosonic acid.
SMILES: C[C@@H]([C@H](C(=O)[O-])O)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 acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is a conjugate base of a L-erythro-3-methylmalyl-CoA.
SMILES: COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C(=C1)OC
The molecule is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan.
SMILES: C1CCNC(=O)C1
The molecule is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.
SMILES: C[C@@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
SMILES: CS(=O)C1=CC(=CC(=C1O)CO)O
The molecule is a benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has a role as a metabolite and an antibacterial agent. It is a sulfoxide, a member of benzyl alcohols and a member of hydroquinones.
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C6=CC(=C(C=C6)O)OC)C(=O)O)C)C)C(=O)O
The molecule is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid.
SMILES: C1=CC=C2C(=C1)C(=O)NS2
The molecule is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.
SMILES: O.O.O.O.Cl[Mn]Cl
The molecule is a hydrate that is the tetrahydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
SMILES: C/C=C/C(=O)C
The molecule is a methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has a role as a flavouring agent and a plant metabolite. It is a methyl propenyl ketone and a volatile organic compound.
SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2
The molecule is a member of the class of benzamides that is 3-phenylpropanoic acid in which one of the hydrogens at position 2 has been replaced by a benzoylamino group. It is a N-acyl-amino acid and a member of benzamides.
SMILES: C1=CN=CC=C1SSC2=CC=NC=C2
The molecule is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.
SMILES: CSCC=O
The molecule is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. It is an aldehyde and a methyl sulfide. It derives from an acetaldehyde.
SMILES: CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. It is a conjugate base of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate.
SMILES: COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OC
The molecule is a member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has a role as a metabolite. It is a benzoate ester and a member of benzoic acids.
SMILES: CC(=O)N[C@@H](CCP(=O)(C)O)C(=O)O
The molecule is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a N-acetylphosphinothricin and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-phosphinothricin(2-).
SMILES: C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(CC2)(C)C)C
The molecule is a pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13. It derives from a beta-amyrin. It derives from a hydride of an oleanane.
SMILES: CC1=C(NC(=C1C(=O)NCCCN)C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O
The molecule is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrroles, a monocarboxylic acid amide, an organofluorine compound and a member of oxindoles. It derives from a sunitinib.
SMILES: CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O
The molecule is a dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate.
SMILES: CSCC[C@@H](C(=O)O)NC(=O)CN
The molecule is a dipeptide formed from glycine and L-methionine residues. It has a role as a metabolite. It is a tautomer of a Gly-Met zwitterion.
SMILES: C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)N
The molecule is a hydroxykynurenine that is kynurenine bearing a hydroxy group at the position 5. It has a role as a human metabolite.
SMILES: C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se])C(=O)[O-]
The molecule is a histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine substituted by a selenoxo group at position 2 on the imidazole ring. A selenium-containing antioxidant found in tuna blood. It has a role as a fungal metabolite, a marine metabolite and an antioxidant. It is an amino-acid betaine and a L-histidine derivative.
SMILES: C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-carbobenzyloxy-glycylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O
The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-henicosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
SMILES: C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C
The molecule is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an organic heterotetracyclic compound, a withanolide, an enone and an acetate ester.
SMILES: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
The molecule is a chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications. It has a role as a muscle relaxant. It contains a succinylcholine.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCC=O)O)O)O
The molecule is an alpha-L-rhamnoside consisting of butanal having an alpha-L-rhamnosyloxy group attached at the 4-position. It is an alpha-L-rhamnoside and an aldehyde.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)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[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)NC(=O)C)O)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O
The molecule is a branched amino nonasaccharide consisting of an alpha-D-galactosamine residue to which are attached (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide branches. It is an amino nonasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O
The molecule is a C80 mycolic acid having a C54 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 a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
SMILES: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-]
The molecule is an oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group. It is a conjugate base of a loxoprofen.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)[O-])O.[Na+]
The molecule is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It contains a ferulate.
SMILES: CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)OC
The molecule is a member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 2-O,3-dimethylflaviolin-7-olate.
SMILES: CC(C)(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
The molecule is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. It derives from an isobutylglucosinolate. It is a conjugate base of a glucoconringiin.
SMILES: C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a 4-coumaroyl substituent at position 1. It derives from a trans-4-coumaric acid.
SMILES: C1=CN(C(=S)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O
The molecule is a 2-thiocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC
The molecule is a tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid.
SMILES: C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl
The molecule is a monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.
SMILES: CCC(C)(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]5CCCN5C(=O)C(C(C6=CC=C(C=C6)Br)O)NC(=O)[C@@H](C)NC=O
The molecule is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa 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 cyclodepsipeptide and an organosulfonic acid.
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC(=O)C)O)C)C)C)C)O)O
The molecule is a cardenolide glycoside that is the 16-acetate of gitoxin. It is a cardenolide glycoside and an acetate ester. It derives from a gitoxin.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)OCCN)O)CO)CO)O)O
The molecule is a decasaccharide derivative consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other, with a 2-aminoethyl group linked glycosidically to the galactose residue at the reducing end. It is a decasaccharide derivative and a glycoside. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp.
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)O
The molecule is an anthracycline, a member of tetracenequinones, a methyl ester and a tertiary alcohol. It has a role as an antineoplastic agent.
SMILES: C/C(=C/C(=O)C)/O
The molecule is an enone that is 3-penten-2-one carrying an additional hydroxy substituent at position 4. It is an enol and an enone.
SMILES: C[C@@H]1CC[C@@H](C2=CC(=C)CC[C@@H]12)C(C)C
The molecule is a carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
The molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary alcohol and a retinoid.
SMILES: C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
The molecule is a tetrapeptide composed of L-alanine, two L-leucine units, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-aspartic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O
The molecule is a disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage. It is an amino disaccharide and a galactosamine oligosaccharide.