blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CCCCCC/C=C\CCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
Description: The molecule is a N-hexadecenoylsphingosine-1-phosphocholine in which the amino group of sphingosine is in amide linkage with a 9Z-hexadecenoyl fatty acid. It has a role as a mouse metabolite.
Molecule SMILES: COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2O)OCO4
Description: The molecule is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It derives from a (S)-canadine.
Molecule SMILES: C/C1=C\[C@@H](O)[C@@H](C(C)C)CC/C(C)=C/CC1
Description: The molecule is a sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is a sesquiterpenoid and a secondary allylic alcohol. It derives from a hydride of a (-)-germacrene A.
Molecule SMILES: Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1
Description: The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).
Molecule SMILES: O=C1C=CC(=C2Oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C=C2O[C@@H]2O[C@H](C[O+]=C(O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C=C1
Description: The molecule is an anthocyanin cation. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine.
Molecule SMILES: [NH3+]CCCNCC[C@H]([NH3+])C(=O)O
Description: The molecule is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCC(=O)O
Description: The molecule is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.
Molecule SMILES: Cc1cn[nH]c1
Description: The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole.
Molecule SMILES: C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\OCC(=O)O)c3csc(=N)[nH]3)[C@H]2SC1
Description: The molecule is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.
Molecule SMILES: C[C@@H]1O[C@@H](OCCCCC(=O)[O-])[C@H](O)C[C@H]1O
Description: The molecule is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is a conjugate base of an oscr#9.
Molecule SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(O)CO)[C@@H](O)C[C@H]1O
Description: The molecule is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin F2alpha with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an olefinic compound, a secondary alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.
Molecule SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
Description: The molecule is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is a conjugate base of an oscr#38.
Molecule SMILES: O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
Description: The molecule is a D-galactopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-galacturonic acid.
Molecule SMILES: CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CCC(=N)O)C(=O)N1CCC[C@H]1C(=O)O
Description: The molecule is a 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has a role as a human metabolite, a neuroprotective agent, a human blood serum metabolite and a biomarker. It is a conjugate base of an apelin-12(3+).
Molecule SMILES: COc1cc(COC(=O)CCCC/C=C/C(C)C)ccc1O
Description: The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has a role as a plant metabolite, a hypoglycemic agent, an anti-allergic agent, an antioxidant, an angiogenesis inhibitor, an anti-inflammatory agent and a capsaicin receptor agonist. It is a carboxylic ester, a monomethoxybenzene and a member of phenols. It derives from a vanillyl alcohol.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
Description: The molecule is trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.
Molecule SMILES: Cc1cc(N=c2cc[nH]cc2S(=O)(=O)NC(O)=NC(C)C)ccc1O
Description: The molecule is a member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea and a member of phenols. It derives from a torasemide.
Molecule SMILES: C=C(C)C1Cc2c(oc3cc(OC)c(/C=C/C(C)C)c(O)c3c2=O)-c2ccc(O)cc2O1
Description: The molecule is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid and an aromatic ether.
Molecule SMILES: CSCCCCCCCC[C@H](N)C(=O)O
Description: The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a hexahomomethionine zwitterion.
Molecule SMILES: C#CCC(=O)[O-]
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3. It is a conjugate base of a 3-butynoic acid.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc([O-])c1O
Description: The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4,5-dihydroxybenzoic acid.
Molecule SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-]
Description: The molecule is a thromboxane anion that is the conjugate base of 11-dehydro-thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-dehydro-thromboxane B2.
Molecule SMILES: N[C@@H](CCC(O)=NO)C(=O)O
Description: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.
Molecule SMILES: CC[C@@H](O)/C=C/C=C\CC(O)/C=C/C=C/C=C\C(O)CCCC(=O)[O-]
Description: The molecule is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.
Molecule SMILES: N[C@H]1C[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. It is an amino cyclitol and a cyclitol phosphate. It derives from a validamine. It is a conjugate acid of a validamine 7-phosphate(1-).
Molecule SMILES: N#Cc1ccccc1/C=C/C(=O)O
Description: The molecule is a cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of a 2-cyanocinnamate.
Molecule SMILES: C/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Description: 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 (9Z,12Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).
Molecule SMILES: N=c1c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
Description: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.
Molecule SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
Description: The molecule is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 14-HDoHE.
Molecule SMILES: COc1ccc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)cc1O
Description: The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.
Molecule SMILES: O=C1c2ccccc2C(=O)C1(O)O
Description: The molecule is a member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has a role as a colour indicator and a human metabolite. It is a member of indanones, a beta-diketone, an aromatic ketone and a ketone hydrate.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Description: The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GalNAc-(1->3)-D-Gal and a beta-D-Galp-(1->3)-beta-D-GalpNAc.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
Description: The molecule is a C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.
Molecule SMILES: N[C@H](C=O)Cc1cnc[nH]1
Description: The molecule is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine It is an amino aldehyde and a member of imidazoles. It is a conjugate base of a L-histidinal(1+).
Molecule SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)[O-])cc1)c1ccccc1
Description: The molecule is a tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has a role as a metabolite and an anti-estrogen. It is an aromatic ether and a tertiary amine oxide. It derives from a tamoxifen. It derives from a hydride of a stilbene.
Molecule SMILES: COc1cc(CCCc2cc(OC)c(O)cc2OC)ccc1O
Description: The molecule is a dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a plant metabolite and an antineoplastic agent. It is a polyphenol and a dimethoxybenzene.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO
Description: The molecule is a HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 5-HPETE.
Molecule SMILES: Cc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[NH2+]
Description: The molecule is an organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a histological dye.
Molecule SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
Description: The molecule is a pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has a role as an antioxidant, an anti-inflammatory drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent, a Hsp90 inhibitor and a metabolite. It is a pentacyclic triterpenoid and a monocarboxylic acid.
Molecule SMILES: Cc1ncsc1CCO
Description: The molecule is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It derives from a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole.
Molecule SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O[C@@H]4C(O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively.
Molecule SMILES: C[C@]12CC[C@@H]3c4ccc(C(=O)[O-])nc4CC[C@H]3[C@@H]1CCC2=O
Description: The molecule is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.
Molecule SMILES: NC(CC(=O)O)C(=O)O
Description: The molecule is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate.
Molecule SMILES: CC(C)=C[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)CO1
Description: The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of oxolanes and a tirucallane triterpenoid.
Molecule SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)(O)O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)(O)O
Description: The molecule is a lipid A that is lipid A-core in which the anomeric phosphate is replaced by a diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core 1-diphosphate(11-).
Molecule SMILES: Cn1sccc1=O
Description: The molecule is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.
Molecule SMILES: COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(O)c1OC
Description: The molecule is a methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a tectorigenin.
Molecule SMILES: N[C@H]1C(C(=O)O)=CC=C[C@@H]1O
Description: The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
Molecule SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
Description: The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP.
Molecule SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Description: 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 (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a ricinoleic acid. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).
Molecule SMILES: N#CC(OC(=O)C1(c2ccccc2)CC1(Cl)Cl)c1cccc(Oc2ccccc2)c1
Description: The molecule is a carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2-dichloro-1-phenylcyclopropanecarboxylic acid.
Molecule SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
Description: The molecule is a glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has a role as a metabolite, a plant metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dihydroxyflavone, a glycosyloxyflavone and an alpha-L-rhamnoside. It derives from a kaempferol.
Molecule SMILES: O=C(O)CC(O)CC(=O)O
Description: The molecule is a 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a 3-hydroxy carboxylic acid and an alpha,omega-dicarboxylic acid. It derives from a glutaric acid.
Molecule SMILES: O=C([O-])[C@H](O)c1ccccc1
Description: The molecule is a mandelate that is the conjugate base of (R)-mandelic acid. It is a conjugate base of a (R)-mandelic acid.
Molecule SMILES: C=C(C)C1CCC(C)(O)OC(=O)C1
Description: The molecule is a terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is an epsilon-lactone, a monoterpenoid and a terpene lactone.
Molecule SMILES: CC(NC(C)C(=O)O)C(=O)O
Description: The molecule is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. It is an amino dicarboxylic acid and an amino acid opine. It derives from a propionic acid. It is a conjugate acid of a 2,2'-iminodipropanoate and a 2,2'-iminodipropanoate(1-).
Molecule SMILES: CC(O)=N[C@H]1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
Description: The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-alpha-D-galactosamine.
Molecule SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCC(=O)O
Description: The molecule is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It derives from an adipic acid and a hexanoyl-CoA. It is a conjugate acid of an adipoyl-CoA(5-).