blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)ccc1O
Description: The molecule is a tetrahydroxyflavone that is isoorientin in which the phenolic hydrogens at positions 3' and 7 have been replaced by methyl groups. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a dihydroxyflavone and a dimethoxyflavone. It derives from an isoorientin.
Molecule SMILES: OCc1ccc(O)cc1
Description: The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols.
Molecule SMILES: C/C=C/C=C/C=C\CC/C=C/C=C/C(O)=NCC(C)C
Description: The molecule is an enamide obtained by the formal condensation of 2-methylpropanamine with tetradeca-2,4,8,10,12-pentaenoic acid (the 2E,4E,8Z,10E,12E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
Molecule SMILES: O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
Description: The molecule is a flavone C-glycoside that is 7,4'-dihydroxyflavone substituted by a 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone and a flavone C-glycoside.
Molecule SMILES: C[C@@H](O)[C@H](O)CC(=O)C(=O)[O-]
Description: The molecule is a carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-fuconic acid.
Molecule SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
Description: The molecule is an ultra-long-chain primary fatty alcohol that is nonacosan-1-ol substituted by a methyl group at position 28. It derives from a hydride of a nonacosane.
Molecule SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from a beta-D-Manp-(1->2)-beta-D-Manp and an alpha-D-Manp-(1->3)-beta-D-Manp.
Molecule SMILES: O=P(O)(O)OCC(O)CO
Description: The molecule is a glycerol monophosphate having the phosphate group located at position 1. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of a glycerol 1-phosphate(2-).
Molecule SMILES: COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
Description: The molecule is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-).
Molecule SMILES: CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@@H](OC)C[C@@H]3C[C@@H](OC(=O)/C=C\CCc4coc(/C=C\CN=C(O)OC)n4)C[C@H](CC(=O)O1)O3)O2
Description: The molecule is a synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has a role as an antifungal agent. It is a member of 1,3-oxazoles, a carbamate ester, an enoate ester, a macrolide, an organic heterotricyclic compound, a polycyclic ether and a semisynthetic derivative.
Molecule SMILES: CC1CCC(C(C)C)C(O)C1
Description: The molecule is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z)-eicosenoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:1. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
Description: The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
Molecule SMILES: N[C@@H](CS)C(O)=NCC(=O)O
Description: The molecule is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a tautomer of a L-cysteinylglycine.
Molecule SMILES: CSCC[C@H]1N=C(O)N=C1O
Description: The molecule is a D-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a D-methionine. It is an enantiomer of a (S)-5-[2-(methylthio)ethyl]hydantoin.
Molecule SMILES: Cc1nc2n(C)c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2c1CC[C@H](N)C(=O)O
Description: The molecule is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
Molecule SMILES: C=CC(C)(C=O)SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
Description: The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.
Molecule SMILES: CC(C)=CCc1c(O)cc(O)c2c1OCC(c1ccc([O-])cc1O)C2=O
Description: The molecule is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is a conjugate base of a kievitone.
Molecule SMILES: CCCCC/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-])[O-]
Description: The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.
Molecule SMILES: CSCCCOC(C)=O
Description: The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It derives from a 3-methylthiopropanol.
Molecule SMILES: N=C1N[C@@H](C(=O)O)CS1
Description: The molecule is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)([O-])[O-]
Description: The molecule is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=O)[O-]
Description: The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (15Z)-tetracosenoate.
Molecule SMILES: C/C=C/CCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O
Description: The molecule is a member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has a role as a radical scavenger, a fungal metabolite and a Chaetomium metabolite. It is a member of benzaldehydes and a member of hydroquinones.
Molecule SMILES: CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](N)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
Description: The molecule is a marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties It has a role as a marine metabolite, an antiviral agent, an antineoplastic agent and a eukaryotic initiation factor 4F inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound, a primary amino compound, an olefinic compound and a macrodiolide.
Molecule SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC/C=C/C(=O)[O-])[C@H](O)C[C@H]1O
Description: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.
Molecule SMILES: CC(C)C[C@H](N=C(O)CN=C(O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
Description: The molecule is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has a role as a prodrug, a proteasome inhibitor, an orphan drug, an antineoplastic agent and an apoptosis inducer. It is a glycine derivative, a member of benzamides, a dichlorobenzene, an oxo dicarboxylic acid and a 1,3,2-dioxaborolane. It derives from an ixazomib.
Molecule SMILES: CCCCCCCCCc1ccc(O)cc1
Description: The molecule is a member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has a role as an environmental contaminant.
Molecule SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC
Description: The molecule is a diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle relaxant cisatracurium besylate. It has a role as a muscle relaxant and a nicotinic antagonist. It is a diester and a quaternary ammonium ion.
Molecule SMILES: CC(=O)c1ccc[nH]1
Description: The molecule is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
Molecule SMILES: CC(C)(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It derives from an isobutylglucosinolic acid. It is a conjugate acid of a glucoconringiin(1-).
Molecule SMILES: COc1cccc(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)c1
Description: The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a ring assembly.
Molecule SMILES: Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c(N)c4c3[O-])c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c(N)c2c1[O-].[Na+].[Na+].[Na+].[Na+]
Description: The molecule is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a histological dye, a fluorochrome, a teratogenic agent and a sodium channel blocker. It contains an Evans blue(4-).
Molecule SMILES: ONc1ccccc1
Description: The molecule is an N-substituted amine that is a derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent.
Molecule SMILES: C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of an ascr#14(1-).
Molecule SMILES: COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O
Description: The molecule is a methyl ester derived from (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a member of tetracenes, a methyl ester, a tertiary alcohol, a polyketide, a member of tetracenequinones and a member of p-quinones. It is a conjugate acid of a nogalaviketone(1-).
Molecule SMILES: C[C@@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a glycosylglucose consisting of a beta-L-fucosyl residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
Molecule SMILES: CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
Description: The molecule is a 3-oxo-Delta(4) steroid that is progesterone substituted by hydroxy groups at positions 6, 16 and 17 (6beta,16alpha,17alpha-stereoisomer). It is a 16alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a pregnane.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O
Description: The molecule is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is an enantiomer of a (R)-paliperidone palmitate.
Molecule SMILES: CCCN[C@H]1CCc2[nH]c(=N)sc2C1.Cl.Cl.O
Description: The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a member of pramipexole hydrochloride anhydrous and a pramipexole(2+).
Molecule SMILES: CC(C)CCC[C@@H](C)COS(=O)(=O)[O-]
Description: The molecule is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.
Molecule SMILES: COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C
Description: The molecule is a 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as a Penicillium metabolite and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a 3-oxo steroid, a 15-hydroxy steroid, a 5beta steroid, a 17-oxo steroid, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).
Molecule SMILES: CSc1nc(NC(O)=N[C@H](C(=O)O)[C@@H](C)O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
Description: The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl sulfide and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
Molecule SMILES: CCCC(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)[C@H](OC(C)=O)[C@@H](C)[C@H]1C)OCO3
Description: The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a butyrate ester.
Molecule SMILES: COc1ccc(C(=O)N=c2c(Cl)cn(O)cc2Cl)c2ccc(C(F)(F)F)nc12
Description: The molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid with the primary amino group of 3,5-dichloropyridin-4-amine 1-oxide. It is a potent inhibitor of phosphodiesterase IV (PDE4). It has a role as a phosphodiesterase IV inhibitor. It is a member of pyridine N-oxides, a chloropyridine, a monocarboxylic acid amide, a member of quinolines, an aromatic ether, an aromatic amide and an organofluorine compound.
Molecule SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
Description: The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an apoptosis inducer, a tyrosine kinase inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of pyridines, a member of benzamides, an aromatic amine and a member of pyrimidines. It derives from a benzamide.
Molecule SMILES: CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1
Description: The molecule is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O
Description: The molecule is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
Molecule SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O[C@@H]9[C@@H](O)[C@H](O)O[C@H](CO)[C@H]9O)O[C@H](CO)[C@H]8O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
Molecule SMILES: N=C(O)c1nc[nH]c1N
Description: The molecule is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.
Molecule SMILES: O.O.O.O.O.O.O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
Description: The molecule is the hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is a hydrate and a one-carbon compound. It contains a trisodium phosphonoformate.
Molecule SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@H]1O
Description: The molecule is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).
Molecule SMILES: O=C(O)CCCCCO
Description: The molecule is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is a 6-hydroxy monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.
Molecule SMILES: O=P(O)(O)OCC(COP(=O)(O)OCC(O)CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units. It is a poly(glycerol phosphate) macromolecule and a glycopolymer macromolecule.
Molecule SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@H]45
Description: The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.
Molecule SMILES: COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O)ccc1[O-]
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.
Molecule SMILES: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]2CC1
Description: The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.
Molecule SMILES: CCCCCCOc1ccccc1C(=N)O
Description: The molecule is an arenecarboxamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has a role as an antifungal agent. It is an arenecarboxamide and an aromatic ether. It derives from a salicylamide.
Molecule SMILES: CSCC[C@H](N)C(O)=N[C@@H](C)C(=O)O
Description: The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is a tautomer of a Met-Ala.
Molecule SMILES: O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Description: The molecule is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.