{"id":15002,"npaid":"NPA015002","original_name":"Deoxyphomalone","mol_formula":"C13H18O4","mol_weight":"238.2830","exact_mass":"238.1205","inchikey":"GRQAKVFPDMDUIF-UHFFFAOYSA-N","smiles":"CCCC(=O)C1=C(C(=C(C=C1OC)O)CC)O","cluster_id":4132,"node_id":3069,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3","m_plus_h":"239.1278","m_plus_na":"261.1097","origin_reference":{"doi":"10.1139/v94-296","pmid":null,"authors":"Ayer, William A.; Jimenez, Luis Diego","title":"Phomalone, an antifungal metabolite of Phoma etheridgei","journal":"Canadian Journal of Chemistry","year":1994,"volume":"72","issue":"11","pages":"2326-2332"},"origin_organism":{"id":4043,"type":"Fungus","genus":"Phoma","species":"etheridgei","taxon":{"id":723,"name":"Phoma","rank":"genus","taxon_db":"mycobank","external_id":"9358","ncbi_id":37463,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1139/v94-296","structure_smiles":"CCCC(=O)C1=C(C(=C(C=C1OC)O)CC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685798%3%1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685799%3%1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847292%NCGC00381029-01!1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one%1"},{"external_db_name":"npmrd","external_db_code":"NP0207000"}],"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":"CCCC(=O)C1=C(O)C(CC)=C(O)C=C1OC","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=GRQAKVFPDMDUIF-UHFFFAOYSA-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":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Alkyl-phenylketones","Anisoles","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Butyrophenones","Carbonyl compounds","Chemical entities","Ethers","Hydrocarbon derivatives","Ketones","Methoxybenzenes","Methoxyphenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Phenylketones","Resorcinols","Vinylogous acids"],"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["butanone (CHEBI:22951)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","resorcinols (CHEBI:33572)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","ether (CHEBI:25698)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Acyl phloroglucinols"],"pathway_results":["Polyketides"],"superclass_results":["Phloroglucinols"]}}