{"ymdb_id":"YMDB15955","created_at":"2016-08-03T23:49:45.000Z","updated_at":"2016-09-12T20:54:14.000Z","name":"4-oxoisophorone","cas":null,"state":"Liquid","melting_point":null,"description":"4-oxoisophorone, or 2,6,6-trimethyl-2-cyclohexene-1,4-dione is found in herbs and spices. 2,6,6-Trimethyl-2-cyclohexene-1,4-dione is present in saffron (Crocus sativus) and tea; flavouring ingredient.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"2,6,6-trimethylcyclohex-2-ene-1,4-dione","traditional_iupac":"2,6,6-trimethylcyclohex-2-ene-1,4-dione","logp":"2.1610962450000004","pka":null,"alogps_solubility":"8.73e+00 g/l","alogps_logp":"1.51","alogps_logs":"-1.24","acceptor_count":"2","donor_count":"0","rotatable_bond_count":"0","polar_surface_area":"34.14","refractivity":"43.391400000000004","polarizability":"16.325381977702385","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-6.350677474425435","pka_strongest_acidic":"18.85103893019325","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}