{"id":3733,"npaid":"NPA003733","original_name":"6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid","mol_formula":"C13H16O5","mol_weight":"252.2660","exact_mass":"252.0998","inchikey":"WVGFTSOTAZZBDY-UHFFFAOYSA-N","smiles":"CC1=C(C=C(C(=C1)C(=O)CCCCC(=O)O)O)O","cluster_id":2026,"node_id":1365,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H16O5/c1-8-6-9(12(16)7-11(8)15)10(14)4-2-3-5-13(17)18/h6-7,15-16H,2-5H2,1H3,(H,17,18)","m_plus_h":"253.1071","m_plus_na":"275.0890","origin_reference":{"doi":"10.1038/ja.2011.54","pmid":21772303,"authors":"Ma, Liying; Liu, Weizhong; Huang, Yuling; Rong, Xianguo","title":"Two acid sorbicillin analogues from saline lands-derived fungus Trichoderma sp","journal":"Journal of Antibiotics","year":2011,"volume":"64","issue":"9","pages":"645-647"},"origin_organism":{"id":2229,"type":"Fungus","genus":"Trichoderma","species":"sp.","taxon":{"id":912,"name":"Trichoderma","rank":"genus","taxon_db":"mycobank","external_id":"10282","ncbi_id":5543,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2011.54","structure_smiles":"CC1=C(C=C(C(=C1)C(=O)CCCCC(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010201"}],"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":"Cc1cc(C(=O)CCCCC(O)=O)c(O)cc1O","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=WVGFTSOTAZZBDY-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","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Butyrophenones","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cresols","Hydrocarbon derivatives","Keto acids and derivatives","Ketones","Medium-chain keto acids and derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Ortho cresols","Para cresols","Phenols","Phenylketones","Resorcinols","Toluenes","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","Butyrophenone","Medium-chain keto acid","Benzoyl","Aryl alkyl ketone","Resorcinol","P-cresol","O-cresol","1-hydroxy-2-unsubstituted benzenoid","Toluene","Phenol","Monocyclic benzene moiety","Benzenoid","Vinylogous acid","Carboxylic acid","Carboxylic acid derivative","Monocarboxylic acid or derivatives","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/C0001415","name":"Medium-chain keto acids and derivatives","chemont_id":"CHEMONTID:0001415","description":"Keto acids with a 6 to 12  carbon atoms long side chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/C0001274","name":"Ortho cresols","chemont_id":"CHEMONTID:0001274","description":"Organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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)","oxo carboxylic acid (CHEBI:25754)","resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetophenones (CHEBI:22187)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}