{"id":698,"npaid":"NPA000698","original_name":"Betulinan A","mol_formula":"C20H16O4","mol_weight":"320.3440","exact_mass":"320.1049","inchikey":"WEOWAYMMZVELOQ-UHFFFAOYSA-N","smiles":"COC1=C(C(=O)C(=C(C1=O)C2=CC=CC=C2)OC)C3=CC=CC=C3","cluster_id":503,"node_id":452,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H16O4/c1-23-19-15(13-9-5-3-6-10-13)18(22)20(24-2)16(17(19)21)14-11-7-4-8-12-14/h3-12H,1-2H3","m_plus_h":"321.1122","m_plus_na":"343.0941","origin_reference":{"doi":"10.1021/np960253z","pmid":8946751,"authors":"Lee, In-Kyoung; Yun, Bong-Sik; Cho, Soo-Muk; Kim, Won-Gon; Kim, Jong-Pyong; Ryoo, In-Ja; Koshino, Hiroyuki; Yoo, Ick-Dong","title":"Betulinans A and B, two benzoquinone compounds from Lenzites betulina","journal":"Journal of Natural Products","year":1996,"volume":"59","issue":"11","pages":"1090-1092"},"origin_organism":{"id":568,"type":"Fungus","genus":"Lenzites","species":"betulina","taxon":{"id":1561,"name":"Lenzites","rank":"genus","taxon_db":"mycobank","external_id":"17931","ncbi_id":5631,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np960253z","structure_smiles":"COC1=C(C(=O)C(=C(C1=O)C2=CC=CC=C2)OC)C3=CC=CC=C3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023323"}],"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":"COC1=C(C(=O)C(OC)=C(C1=O)C1=CC=CC=C1)C1=CC=CC=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=WEOWAYMMZVELOQ-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":["Benzene and substituted derivatives","Benzenoids","Benzoquinones","Carbonyl compounds","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-benzoquinones","Quinones","Vinylogous esters"],"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 p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.","substituents":["P-benzoquinone","Benzenoid","Monocyclic benzene moiety","Vinylogous ester","Organic oxide","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002494","name":"P-benzoquinones","chemont_id":"CHEMONTID:0002494","description":"Benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively."},"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002384","name":"Benzoquinones","chemont_id":"CHEMONTID:0002384","description":"Organic compounds containing a benzene ring that carries two ketone group at the 1- and 4-positions (cyclohexa-2,5-diene-1,4-dione)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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":["benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["p-Terphenyls"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Terphenyls"]}}