{"id":28982,"npaid":"NPA028982","original_name":"Triticone A","mol_formula":"C14H15NO5","mol_weight":"277.2760","exact_mass":"277.0950","inchikey":"UVGXMQSQHURGBS-QPSWRTKESA-N","smiles":"C=C1C(=O)C2(C(=O)N1OC)/C(=C\\CC)C=CC(=O)[C@H]2O","cluster_id":3949,"node_id":2945,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H15NO5/c1-4-5-9-6-7-10(16)12(18)14(9)11(17)8(2)15(20-3)13(14)19/h5-7,12,18H,2,4H2,1,3H3/b9-5-/t12-,14?/m1/s1","m_plus_h":"278.1023","m_plus_na":"300.0842","origin_reference":{"doi":"10.1021/ja00220a085","pmid":null,"authors":"Fumio Sugawara, Nobutaka. Takahashi, Gary A. Strobel, Scott A. Strobel, Helen S. M. Lu, and Jon. Clardy","title":"Triticones A and B, novel phytotoxins from the plant pathogenic fungus Drechslera tritici-repentis","journal":"Journal of the American Chemical Society","year":1988,"volume":"110","issue":"12","pages":"4086-4087"},"origin_organism":{"id":9986,"type":"Fungus","genus":"Drechslera","species":"tritici-repentis","taxon":{"id":654,"name":"Drechslera","rank":"genus","taxon_db":"mycobank","external_id":"8103","ncbi_id":33198,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00220a085","structure_smiles":"C=C1C(=O)C2(C(=O)N1OC)/C(=C\\CC)C=CC(=O)[C@H]2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002250"},{"external_db_name":"npmrd","external_db_code":"NP0184401"}],"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":"CC\\C=C1\\C=CC(=O)[C@@H](O)C11C(=O)N(OC)C(=C)C1=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=UVGXMQSQHURGBS-QPSWRTKESA-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":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolidine-2-ones","Pyrrolidine-3-ones","Pyrrolidines","Pyrrolidones","Secondary alcohols"],"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 cyclohexenones. 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