{"id":8800,"npaid":"NPA008800","original_name":"Deoxy-PF1140","mol_formula":"C16H23NO2","mol_weight":"261.3650","exact_mass":"261.1729","inchikey":"ZAIJLHHXEHKKNH-LRXDAGSUSA-N","smiles":"C[C@@H]1C[C@@H]([C@H]2C3=C(C=CNC3=O)O[C@@H]([C@]2(C1)C)C)C","cluster_id":3718,"node_id":815,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H23NO2/c1-9-7-10(2)14-13-12(5-6-17-15(13)18)19-11(3)16(14,4)8-9/h5-6,9-11,14H,7-8H2,1-4H3,(H,17,18)/t9-,10+,11-,14+,16-/m1/s1","m_plus_h":"262.1802","m_plus_na":"284.1621","origin_reference":{"doi":"10.1021/np800627f","pmid":19323568,"authors":"De Silva, E. Dilip; Geiermann, Anna-Skrollan; Mitova, Maya I.; Kuegler, Philipp; Blunt, John W.; Cole, Anthony L. J.; Mumo, Murray H. G.","title":"Isolation of 2-pyridone alkaloids from a new zealand marine-derived penicillium species","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"3","pages":"477-479"},"origin_organism":{"id":113,"type":"Fungus","genus":"Penicillium","species":"sp.","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np800627f","structure_smiles":"C[C@@H]1C[C@@H]([C@H]2C3=C(C=CNC3=O)O[C@@H]([C@]2(C1)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000531519%3%deoxy-PF1140"},{"external_db_name":"npmrd","external_db_code":"NP0008393"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyranopyridine (CHEBI:38192)","pyridone (CHEBI:38183)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyridochromene (CHEBI:53792)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","dihydropyridine (CHEBI:50075)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","nitrogen molecular entity (CHEBI:51143)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}