{"id":19353,"npaid":"NPA019353","original_name":"Norbotrydialone acetate","mol_formula":"C16H22O4","mol_weight":"278.3480","exact_mass":"278.1518","inchikey":"OMZUEHMZFLBHNI-PCKWUFTNSA-N","smiles":"C[C@@H]1C[C@@H]([C@@H]2C3=C1C(=O)O[C@@]3(CC2(C)C)C)OC(=O)C","cluster_id":6244,"node_id":4341,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H22O4/c1-8-6-10(19-9(2)17)12-13-11(8)14(18)20-16(13,5)7-15(12,3)4/h8,10,12H,6-7H2,1-5H3/t8-,10+,12-,16-/m1/s1","m_plus_h":"279.1591","m_plus_na":"301.1410","origin_reference":{"doi":"10.1021/np020107v","pmid":12444715,"authors":"Colmenares, Ana J.; Duran-Patron, Rosa M.; Hernandez-Galan, Rosario; Collado, Isidro G.","title":"Four new lactones from Botrytis cinerea","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"11","pages":"1724-1726"},"origin_organism":{"id":271,"type":"Fungus","genus":"Botrytis","species":"cinerea","taxon":{"id":1164,"name":"Botrytis","rank":"genus","taxon_db":"mycobank","external_id":"7435","ncbi_id":33196,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1162,"name":"Sclerotiniaceae","rank":"family","taxon_db":"mycobank","external_id":"81363","ncbi_id":28983}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np020107v","structure_smiles":"C[C@@H]1C[C@@H]([C@@H]2C3=C1C(=O)O[C@@]3(CC2(C)C)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004429"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001983","name":"Dihydrofurans","chemont_id":"CHEMONTID:0001983","description":"Compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond."},"smiles":"C[C@@H]1C[C@H](OC(C)=O)[C@@H]2C3=C1C(=O)O[C@]3(C)CC2(C)C","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=OMZUEHMZFLBHNI-PCKWUFTNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001982","name":"Furanones","chemont_id":"CHEMONTID:0001982","description":"Compounds containing a furan ring bearing a ketone group."},"ancestors":["Alpha,beta-unsaturated carboxylic esters","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dihydrofurans","Enoate esters","Furanones","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as butenolides. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","butenolide (CHEBI:50523)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}