{"id":12194,"npaid":"NPA012194","original_name":"1-(2,4,6-Trihydroxyphenyl)-5Z,8Z,11Z,14Z,17Z-eicosapentaen- 1-one","mol_formula":"C26H34O4","mol_weight":"410.5540","exact_mass":"410.2457","inchikey":"JGENOJYUFVSJRO-JLNKQSITSA-N","smiles":"CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C1=C(C=C(C=C1O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-24(29)20-22(27)21-25(26)30/h3-4,6-7,9-10,12-13,15-16,20-21,27,29-30H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-","m_plus_h":"411.2530","m_plus_na":"433.2349","origin_reference":{"doi":"10.1016/j.phytochem.2015.06.014","pmid":26093325,"authors":"Brkljača, Robert; Urban, Sylvia","title":"HPLC-NMR and HPLC-MS investigation of antimicrobial constituents in Cystophora monilifera and Cystophora subfarcinata","journal":"Phytochemistry","year":2015,"volume":"117","issue":null,"pages":"200-208"},"origin_organism":{"id":1815,"type":"Fungus","genus":"Cystophora","species":"monilifera","taxon":{"id":1337,"name":"Cystophora","rank":"genus","taxon_db":"mycobank","external_id":"7894","ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.06.014","structure_smiles":"CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C1=C(C=C(C=C1O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014299"}],"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=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)C1=C(O)C=C(O)C=C1O","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=JGENOJYUFVSJRO-JLNKQSITSA-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","Acylphloroglucinols and derivatives","Alcohols and polyols","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenetriols and derivatives","Benzenoids","Benzoyl derivatives","Butyrophenones","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylketones","Phloroglucinols and derivatives","Polyols","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. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.","substituents":["Alkyl-phenylketone","Acylphloroglucinol derivative","Butyrophenone","Benzenetriol","Phloroglucinol derivative","Aryl alkyl ketone","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Vinylogous acid","Polyol","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/C0000350","name":"Butyrophenones","chemont_id":"CHEMONTID:0000350","description":"Compounds containing 1-phenylbutan-1-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002519","name":"Acylphloroglucinols and derivatives","chemont_id":"CHEMONTID:0002519","description":"Phloroglucinol derivatives characterized by the presence of a COR group."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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":["butanone (CHEBI:22951)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenetriol (CHEBI:22707)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Acyl phloroglucinols"],"pathway_results":["Polyketides"],"superclass_results":["Phloroglucinols"]}}