{"ymdb_id":"YMDB01417","created_at":"2011-07-25T20:35:14.000Z","updated_at":"2016-09-08T18:36:39.000Z","name":"3-mercaptohexan-1-ol","cas":"51755-83-0","state":null,"melting_point":null,"description":"3-Mercaptohexan-1-ol is a volatile thiol found in Sauvignon blanc wine and produced during fermentation. It is responsible for passion fruit aromas, grapefruit like aromas, blackcurrant flavours or aromas.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"521348","cs_id":"454763","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"3-sulfanylhexan-1-ol","traditional_iupac":"3-sulfanylhexan-1-ol","logp":"1.3825381746666667","pka":"16.00248009447285","alogps_solubility":"2.40e+00 g/l","alogps_logp":"2.06","alogps_logs":"-1.75","acceptor_count":"1","donor_count":"2","rotatable_bond_count":"4","polar_surface_area":"20.23","refractivity":"39.0406","polarizability":"15.96473404470777","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-2.3882615412357753","pka_strongest_acidic":"10.046418413624375","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Hexanol, 3-mercapto-","3-mercapto hexan-1-ol","3-mercapto-1-hexanol","3-Sulfanyl-1-hexanol","3-sulfanylhexan-1-ol","3-Sulphanylhexan-1-ol"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":16524635,"citation":"Masneuf-Pomarede, I., Mansour, C., Murat, M. L., Tominaga, T., Dubourdieu, D. (2006). \"Influence of fermentation temperature on volatile thiols concentrations in Sauvignon blanc wines.\" Int J Food Microbiol 108:385-390."}],"proteins":[]}