{"id":17351,"npaid":"NPA017351","original_name":"Cucurbitarin D","mol_formula":"C17H12O3","mol_weight":"264.2800","exact_mass":"264.0786","inchikey":"ZCZJAKADADUCSP-QGZVFWFLSA-N","smiles":"C1=CC=C(C=C1)C2=CC(=O)[C@@](C2=O)(C3=CC=CC=C3)O","cluster_id":5845,"node_id":275,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H12O3/c18-15-11-14(12-7-3-1-4-8-12)16(19)17(15,20)13-9-5-2-6-10-13/h1-11,20H/t17-/m1/s1","m_plus_h":"265.0859","m_plus_na":"287.0678","origin_reference":{"doi":"10.1002/cbdv.201400279","pmid":26172329,"authors":"Jiao, Yang; Li, Gang; Wang, Hai-Ying; Liu, Jing; Li, Xiao-Bin; Zhang, Lu-Lu; Zhao, Zun-Tian; Lou, Hong-Xiang","title":"New Metabolites from Endolichenic Fungus Pleosporales sp","journal":"Chemistry and Biodiversity","year":2015,"volume":"12","issue":"7","pages":"1095-1104"},"origin_organism":{"id":787,"type":"Fungus","genus":"Unknown","species":"sp. 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These are aromatic compounds containing one monocyclic ring system consisting of benzene.","substituents":["Monocyclic benzene moiety","Acyloin","Tertiary alcohol","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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":["ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzenes (CHEBI:22712)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}