{"id":16547,"npaid":"NPA016547","original_name":"Wailupemycin A","mol_formula":"C21H22O8","mol_weight":"402.3990","exact_mass":"402.1315","inchikey":"ZONQALFJVQODID-WVFSVQOHSA-N","smiles":"COC1=CC(=O)OC(=C1)C[C@]2(C[C@H](CC(=O)[C@]2(CC(=O)C3=CC=CC=C3)O)O)O","cluster_id":5642,"node_id":3995,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H22O8/c1-28-15-8-16(29-19(25)9-15)11-20(26)10-14(22)7-18(24)21(20,27)12-17(23)13-5-3-2-4-6-13/h2-6,8-9,14,22,26-27H,7,10-12H2,1H3/t14-,20-,21-/m0/s1","m_plus_h":"403.1388","m_plus_na":"425.1207","origin_reference":{"doi":"10.1016/0040-4020(96)00391-2","pmid":null,"authors":"Sitachitta, Namthip; Gadepalli, Madhavi; Davidson, Bradley S","title":"New α-pyrone-containing metabolites from a marine-derived actinomycete","journal":"Tetrahedron","year":1996,"volume":"52","issue":"24","pages":"8073-8080"},"origin_organism":{"id":5136,"type":"Bacterium","genus":"Streptomyces","species":"sp. BD-26T(20)","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":"10.1016/0040-4020(96)00391-2","structure_smiles":"COC1=CC(=O)OC(=C1)C[C@]2(C[C@H](CC(=O)[C@]2(CC(=O)C3=CC=CC=C3)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0233215"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"COC1=CC(=O)OC(C[C@@]2(O)C[C@@H](O)CC(=O)[C@@]2(O)CC(=O)C2=CC=CC=C2)=C1","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=ZONQALFJVQODID-WVFSVQOHSA-N","subclass":{"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."},"ancestors":["Acyloins","Alcohols and polyols","Alkyl aryl ethers","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Beta-hydroxy ketones","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclitols and derivatives","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylketones","Polyols","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary alcohols","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as alkyl-phenylketones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","carbonyl compound (CHEBI:36586)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","organooxygen compound (CHEBI:36963)","beta-hydroxy ketone (CHEBI:55380)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","ether (CHEBI:25698)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["2-pyrone derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}