{"id":32110,"npaid":"NPA032110","original_name":"Streptoketide B","mol_formula":"C22H20O6","mol_weight":"380.3960","exact_mass":"380.1260","inchikey":"RKUGDRRWUUJGND-HNNXBMFYSA-N","smiles":"CCC(O)=CC1=CC2=C3C(=CC4=CC=CC(=O)C4=C3O1)C[C@@H](CC(=O)OC)O2","cluster_id":9354,"node_id":6271,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H20O6/c1-3-14(23)9-16-10-18-21-13(8-15(27-18)11-19(25)26-2)7-12-5-4-6-17(24)20(12)22(21)28-16/h4-7,9-10,15,23H,3,8,11H2,1-2H3/t15-/m0/s1","m_plus_h":"381.1333","m_plus_na":"403.1152","origin_reference":{"doi":"10.1021/acs.joc.9b02741","pmid":31746205,"authors":"Qian, Zhengyi; Bruhn, Torsten; D'Agostino, Paul M; Herrmann, Alexander; Haslbeck, Martin; Antal, Noémi; Fiedler, Hans-Peter; Brack-Werner, Ruth; Gulder, Tobias A M","title":"Discovery of the Streptoketides by Direct Cloning and Rapid Heterologous Expression of a Cryptic PKS II Gene Cluster from Streptomyces sp. Tü 6314.","journal":"Journal of Organic Chemistry","year":2020,"volume":"85","issue":"2","pages":"664-673"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1021/acs.joc.9b02741","structure_smiles":"CCC(O)=CC1=CC2=C3C(=CC4=CC=CC(=O)C4=C3O1)C[C@@H](CC(=O)OC)O2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002081"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},"smiles":"CCC(O)=CC1=CC2=C3C(C[C@@H](CC(=O)OC)O2)=CC2=CC=CC(=O)C2=C3O1","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=RKUGDRRWUUJGND-HNNXBMFYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001641","name":"Naphthopyranones","chemont_id":"CHEMONTID:0001641","description":"Compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Chromones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}