{"ymdb_id":"YMDB01424","created_at":"2011-07-25T20:36:09.000Z","updated_at":"2016-09-08T18:36:40.000Z","name":"hexanoic acid","cas":"56-87-1","state":"Solid","melting_point":"224.5 oC","description":"Hexanoic acid (caproic acid) is a fatty acid found naturally in various animal fats and oils, and is one of the chemicals that gives the decomposing fleshy seed coat of the ginkgo its characteristic unpleasant odor. It is one of the major volatile compounds found in Napa Gamay wine and produced during fermentation.","experimental_water_solubility":"1000 mg/mL at 20 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":"-3.05 [HANSCH,C ET AL. (1995)]","location":"extracellular","synthesis_reference":null,"chebi_id":"30776","hmdb_id":"HMDB00535","kegg_id":"C01585","pubchem_id":"8892","cs_id":"8552","foodb_id":null,"wikipedia_link":"Hexanoic_acid","biocyc_id":null,"iupac":"hexanoic acid","traditional_iupac":"hexanoic acid","logp":"1.8108961276666666","pka":null,"alogps_solubility":"9.72e+00 g/l","alogps_logp":"1.88","alogps_logs":"-1.08","acceptor_count":"2","donor_count":"1","rotatable_bond_count":"4","polar_surface_area":"37.3","refractivity":"31.0736","polarizability":"13.269938207309668","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":null,"pka_strongest_acidic":"5.090214000852688","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["(+)-S-Lysine","(S)-2,6-diamino-Hexanoate","(S)-2,6-diamino-Hexanoic acid","(S)-2,6-Diaminohexanoate","(S)-2,6-Diaminohexanoic acid","(S)-a,e-Diaminocaproate","(S)-a,e-Diaminocaproic acid","(S)-alpha,epsilon-diaminocaproic acid","(S)-Lysine","2,6-Diaminohexanoate","2,6-diaminohexanoic acid","6-amino-Aminutrin","6-amino-L-Norleucine","a-Lysine","alpha-Lysine","Aminutrin","Hexanoic acid, 2,6-diamino-, (S)-","K","L-(+)-Lysine","L-2,6-Diainohexanoate","L-2,6-Diainohexanoic acid","L-2,6-Diaminocaproate","L-2,6-Diaminocaproic acid","L-H2N(CH2)4CH(NH2)COOH","L-Lys","L-Lysin","L-Lysine","Lys","Lysine","Lysine acid","Lysine, L-"],"pathways":[{"name":"Fatty acid biosynthesis","kegg_map_id":"00061"},{"name":"lysine metabolism","kegg_map_id":null}],"growth_conditions":[],"references":[{"pubmed_id":10552428,"citation":"Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). \"Yeast influence on volatile composition of wines.\" J Agric Food Chem 47:1139-1144."},{"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."},{"pubmed_id":18687109,"citation":"Nookaew, I., Jewett, M. C., Meechai, A., Thammarongtham, C., Laoteng, K., Cheevadhanarak, S., Nielsen, J., Bhumiratana, S. (2008). \"The genome-scale metabolic model iIN800 of Saccharomyces cerevisiae and its validation: a scaffold to query lipid metabolism.\" BMC Syst Biol 2:71."},{"pubmed_id":15572352,"citation":"Shimazu, M., Sekito, T., Akiyama, K., Ohsumi, Y., Kakinuma, Y. (2005). \"A family of basic amino acid transporters of the vacuolar membrane from Saccharomyces cerevisiae.\" J Biol Chem 280:4851-4857."},{"pubmed_id":3928261,"citation":"Bhattacharjee, J. K. (1985). \"alpha-Aminoadipate pathway for the biosynthesis of lysine in lower eukaryotes.\" Crit Rev Microbiol 12:131-151."}],"proteins":[]}