{"id":31269,"npaid":"NPA031269","original_name":"2-Hydroxycyslabdan A","mol_formula":"C25H41NO6S","mol_weight":"483.6710","exact_mass":"483.2655","inchikey":"PTRRHQHGAOYEKT-KYXZTKSHSA-N","smiles":"C=C/C(C)=C/C[C@@H]1[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@H](NC(C)=O)C(=O)O","cluster_id":1675,"node_id":1369,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H41NO6S/c1-7-15(2)8-9-19-24(6)12-17(28)11-23(4,5)20(24)10-21(29)25(19,32)14-33-13-18(22(30)31)26-16(3)27/h7-8,17-21,28-29,32H,1,9-14H2,2-6H3,(H,26,27)(H,30,31)/b15-8+/t17-,18-,19+,20-,21-,24+,25+/m0/s1","m_plus_h":"484.2728","m_plus_na":"506.2547","origin_reference":{"doi":"10.1007/s10295-015-1694-6","pmid":26507838,"authors":"Haruo Ikeda, Kazuo Shin-ya, Tohru Nagamitsu, Hiroshi Tomoda","title":"Biosynthesis of mercapturic acid derivative of the labdane-type diterpene, cyslabdan that potentiates imipenem activity against methicillin-resistant Staphylococcus aureus: cyslabdan is generated by mycothiol-mediated xenobiotic detoxification.","journal":"Journal of Industrial Microbiology and Biotechnology","year":2016,"volume":"43","issue":"2-3","pages":"325-342"},"origin_organism":{"id":10365,"type":"Bacterium","genus":"Streptomyces","species":"avermitilis SUKA22 (heterologous expression)","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/s10295-015-1694-6","structure_smiles":"C=C/C(C)=C/C[C@@H]1[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2C[C@H](O)[C@@]1(O)CSC[C@H](NC(C)=O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(=O)N[C@@H](CSC[C@]1(O)[C@@H](O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1C\\C=C(/C)C=C)C(O)=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=PTRRHQHGAOYEKT-KYXZTKSHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":[],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.","substituents":["Diterpenoid","Labdane diterpenoid","N-acyl-l-alpha-amino acid","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Cysteine or derivatives","Alpha-amino acid or derivatives","Hydroxy fatty acid","Branched fatty acid","Fatty acyl","Acetamide","Tertiary alcohol","Cyclic alcohol","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","Dialkylthioether","Sulfenyl compound","Thioether","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004313","name":"Cysteine and derivatives","chemont_id":"CHEMONTID:0004313","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Labdane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}