{"id":21466,"npaid":"NPA021466","original_name":"3-hydroxy-2-oxo-2H-chromene-4,6-dicarboxylic acid","mol_formula":"C11H6O7","mol_weight":"250.1620","exact_mass":"250.0114","inchikey":"JWBZNSYPSLWKPA-UHFFFAOYSA-N","smiles":"C1=CC2=C(C=C1C(=O)O)C(=C(C(=O)O2)O)C(=O)O","cluster_id":6661,"node_id":4620,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H6O7/c12-8-7(10(15)16)5-3-4(9(13)14)1-2-6(5)18-11(8)17/h1-3,12H,(H,13,14)(H,15,16)","m_plus_h":"251.0187","m_plus_na":"273.0006","origin_reference":{"doi":"10.1038/ja.2015.83","pmid":26219502,"authors":"Hwang, Byung Soon; Lee, In-Kyoung; Yun, Bong-Sik","title":"Phenolic compounds from the fungus Inonotus obliquus and their antioxidant properties","journal":"Journal of Antibiotics","year":2016,"volume":"69","issue":"2","pages":"108-110"},"origin_organism":{"id":127,"type":"Fungus","genus":"Inonotus","species":"obliquus","taxon":{"id":1636,"name":"Inonotus","rank":"genus","taxon_db":"mycobank","external_id":"17854","ncbi_id":40468,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2015.83","structure_smiles":"C1=CC2=C(C=C1C(=O)O)C(=C(C(=O)O2)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014467"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000145","name":"Coumarins and derivatives","chemont_id":"CHEMONTID:0000145","description":"Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one)."},"smiles":"OC(=O)C1=CC2=C(OC(=O)C(O)=C2C(O)=O)C=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=JWBZNSYPSLWKPA-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002908","name":"Hydroxycoumarins","chemont_id":"CHEMONTID:0002908","description":"Coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton."},"ancestors":["1-benzopyrans","Benzenoids","Benzopyrans","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Coumarins and derivatives","Dicarboxylic acids and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxycoumarins","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.","substituents":["Hydroxycoumarin","1-benzopyran","Benzopyran","Pyranone","Benzenoid","Pyran","Dicarboxylic acid or derivatives","Heteroaromatic compound","Vinylogous acid","Lactone","Oxacycle","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002908","name":"Hydroxycoumarins","chemont_id":"CHEMONTID:0002908","description":"Coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["1-benzopyran (CHEBI:38443)","pyranone (CHEBI:37963)","dicarboxylic acid (CHEBI:35692)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hydroxycoumarin (CHEBI:37912)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","coumarins (CHEBI:23403)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Simple coumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}