{"ymdb_id":"YMDB15984","created_at":"2016-08-03T23:51:21.000Z","updated_at":"2016-09-11T18:50:53.000Z","name":"Diethyl malate","cas":null,"state":null,"melting_point":null,"description":"Diethyl malate belongs to the class of chemical entities known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.","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":"1,4-diethyl 2-hydroxybutanedioate","traditional_iupac":"1,4-diethyl 2-hydroxybutanedioate","logp":"-0.10823740666666679","pka":null,"alogps_solubility":"9.65e+01 g/l","alogps_logp":"0.34","alogps_logs":"-0.29","acceptor_count":"3","donor_count":"1","rotatable_bond_count":"7","polar_surface_area":"72.83","refractivity":"43.9106","polarizability":"18.75039341481834","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-3.9173623972859923","pka_strongest_acidic":"12.442701423671714","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","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":[]}