{"ymdb_id":"YMDB01409","created_at":"2011-07-25T20:34:12.000Z","updated_at":"2016-09-08T18:36:39.000Z","name":"isoheptanol","cas":"51774-11-9","state":null,"melting_point":null,"description":"Isoheptanol is a branched chain primary alcohol found in wine and produced during fermentation.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"12331","cs_id":"11826","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"5-methylhexan-1-ol","traditional_iupac":"1-hexanol, 5-methyl-","logp":"1.9814783723333331","pka":null,"alogps_solubility":"2.53e+00 g/l","alogps_logp":"2.29","alogps_logs":"-1.66","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"4","polar_surface_area":"20.23","refractivity":"35.8855","polarizability":"15.10745742906769","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-1.9922619742804928","pka_strongest_acidic":"16.84393695866371","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":12236692,"citation":"Patel, S., Shibamoto, T. (2002). \"Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine.\" J Agric Food Chem 50:5649-5653."}],"proteins":[]}