{"id":1879,"npaid":"NPA001879","original_name":"Massariphenone","mol_formula":"C10H12O3","mol_weight":"180.2030","exact_mass":"180.0786","inchikey":"LZKXQEWGRISBLV-UHFFFAOYSA-N","smiles":"CC1=C(C=C(C=C1)O)C(=O)C(C)O","cluster_id":1180,"node_id":1005,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H12O3/c1-6-3-4-8(12)5-9(6)10(13)7(2)11/h3-5,7,11-12H,1-2H3","m_plus_h":"181.0859","m_plus_na":"203.0678","origin_reference":{"doi":"10.1016/j.phytochem.2007.01.020","pmid":17376494,"authors":"Abdel-Wahab, Mohamed A.; Asolkar, Ratnakar N.; Inderbitzin, Patrik; Fenical, William","title":"Secondary metabolite chemistry of the marine-derived fungus Massarina sp., strain CNT-016","journal":"Phytochemistry","year":2007,"volume":"68","issue":"8","pages":"1212-1218"},"origin_organism":{"id":1322,"type":"Fungus","genus":"Massarina","species":"sp. CNT-016","taxon":{"id":704,"name":"Massarina","rank":"genus","taxon_db":"mycobank","external_id":"3016","ncbi_id":45292,"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":702,"name":"Massarinaceae","rank":"family","taxon_db":"mycobank","external_id":"80979","ncbi_id":290882}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2007.01.020","structure_smiles":"CC1=C(C=C(C=C1)O)C(=O)C(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006967"}],"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(O)C(=O)C1=C(C)C=CC(O)=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=LZKXQEWGRISBLV-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","Acyloins","Alcohols and polyols","Alkyl-phenylketones","Alpha-hydroxy ketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Cresols","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Para cresols","Phenols","Phenylketones","Phenylpropanes","Secondary alcohols","Toluenes"],"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. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.","substituents":["Alkyl-phenylketone","Phenylpropane","Benzoyl","P-cresol","Aryl alkyl ketone","Toluene","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Acyloin","Monocyclic benzene moiety","Alpha-hydroxy ketone","Secondary alcohol","Alcohol","Hydrocarbon derivative","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004298","name":"Alkyl-phenylketones","chemont_id":"CHEMONTID:0004298","description":"Aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004296","name":"Phenylketones","chemont_id":"CHEMONTID:0004296","description":"Aromatic compounds containing a ketone substituted by one aryl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001275","name":"Para cresols","chemont_id":"CHEMONTID:0001275","description":"Compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002912","name":"Alpha-hydroxy ketones","chemont_id":"CHEMONTID:0002912","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alkylbenzene (CHEBI:38976)","hydroxytoluene (CHEBI:24751)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","secondary alcohol (CHEBI:35681)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}