2.0 2012-07-30 14:55:00 -0600 2015-06-03 17:20:56 -0600 ECMDB21229 M2MDB001637 Hexanoate (N-C6:0) Hexanoate (n-c6:0) belongs to the class of Carboxylic Acid Salts. These are ionic derivatives of carboxylic acid. (inferred from compound structure)Hexanoic acid (caproic acid), is the carboxylic acid derived from hexane with the general formula C5H11COOH. It is a colorless oily liquid with an odor that is fatty, cheesy, waxy, and like that of goats or other barnyard animals. It is a fatty acid found naturally in various animal fats and oils, and is one of the chemicals that give the decomposing fleshy seed coat of the ginkgo its characteristic unpleasant odor. The primary use of hexanoic acid is in the manufacture of its esters for artificial flavors, and in the manufacture of hexyl derivatives such as hexylphenols. The salts and esters of this acid are known as hexanoates or caproates. Two other acids are named after goats: caprylic (C8) and capric (C10). Along with hexanoic acid, these total 15% in goat milk fat. Caproic, caprylic, and capric acids (capric is a crystal- or wax-like substance, whereas the other 2 are mobile liquids) are not only used for the formation of esters but also commonly used neat in: butter, milk, cream, strawberry, bread, beer, nut, and other flavors. (WikiPedia) Caproate Caproic acid Hexanoate Hexanoate (N-C6:0) Hexanoic acid Hexanoic acid (N-C6:0) C6H11O2 115.1503 115.075904596 hexanoic acid hexanoic acid CCCCCC([O-])=O InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 FUZZWVXGSFPDMH-UHFFFAOYSA-M Cytosol Extra-organism Periplasm logp 1.88 ALOGPS logs -1.08 ALOGPS solubility 9.72e+00 g/l ALOGPS logp 1.81 ChemAxon pka_strongest_acidic 5.09 ChemAxon iupac hexanoic acid ChemAxon average_mass 115.1503 ChemAxon mono_mass 115.075904596 ChemAxon smiles CCCCCC([O-])=O ChemAxon formula C6H11O2 ChemAxon inchi InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 ChemAxon inchikey FUZZWVXGSFPDMH-UHFFFAOYSA-M ChemAxon polar_surface_area 37.3 ChemAxon refractivity 31.07 ChemAxon polarizability 13.27 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 909 Specdb::CMs 3145 Specdb::CMs 29460 Specdb::CMs 31164 Specdb::CMs 37604 Specdb::CMs 130899 Specdb::CMs 138633 Specdb::CMs 1065143 Specdb::EiMs 795 Specdb::NmrOneD 1409 Specdb::NmrOneD 2245 Specdb::NmrOneD 2940 Specdb::NmrOneD 5037 Specdb::NmrOneD 5038 Specdb::NmrOneD 7022 Specdb::NmrOneD 7023 Specdb::NmrOneD 7024 Specdb::NmrOneD 7025 Specdb::NmrOneD 7026 Specdb::NmrOneD 7027 Specdb::NmrOneD 7028 Specdb::NmrOneD 7029 Specdb::NmrOneD 7030 Specdb::NmrOneD 7031 Specdb::NmrOneD 7032 Specdb::NmrOneD 7033 Specdb::NmrOneD 7034 Specdb::NmrOneD 7035 Specdb::NmrOneD 7036 Specdb::NmrOneD 7037 Specdb::NmrOneD 7038 Specdb::NmrOneD 7039 Specdb::NmrOneD 7040 Specdb::NmrOneD 7041 Specdb::MsMs 755 Specdb::MsMs 756 Specdb::MsMs 757 Specdb::MsMs 4182 Specdb::MsMs 4183 Specdb::MsMs 4184 Specdb::MsMs 4185 Specdb::MsMs 4186 Specdb::MsMs 179577 Specdb::MsMs 179578 Specdb::MsMs 179579 Specdb::MsMs 181908 Specdb::MsMs 181909 Specdb::MsMs 181910 Specdb::MsMs 437415 Specdb::MsMs 437416 Specdb::MsMs 437417 Specdb::MsMs 437418 Specdb::MsMs 438697 Specdb::MsMs 2227615 Specdb::MsMs 2316623 Specdb::MsMs 2316624 Specdb::MsMs 2316625 Specdb::MsMs 2621960 Specdb::MsMs 2621961 Specdb::NmrTwoD 1353 4398339 3599616 C01585 17120 HEXANOATE Hexanoate Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A Long-chain-fatty-acid--CoA ligase P69451 LCFA_ECOLI fadD http://ecmdb.ca/proteins/P69451.xml Acetate CoA-transferase subunit alpha P76458 ATOD_ECOLI atoD http://ecmdb.ca/proteins/P76458.xml Acetate CoA-transferase subunit beta P76459 ATOA_ECOLI atoA http://ecmdb.ca/proteins/P76459.xml Short-chain-fatty-acid--CoA ligase P38135 FADK_ECOLI fadK http://ecmdb.ca/proteins/P38135.xml Acyl-CoA thioesterase 2 P0AGG2 TESB_ECOLI tesB http://ecmdb.ca/proteins/P0AGG2.xml Short-chain fatty acids transporter P76460 ATOE_ECOLI atoE http://ecmdb.ca/proteins/P76460.xml Outer membrane protein N P77747 OMPN_ECOLI ompN http://ecmdb.ca/proteins/P77747.xml Outer membrane pore protein E P02932 PHOE_ECOLI phoE http://ecmdb.ca/proteins/P02932.xml Outer membrane protein F P02931 OMPF_ECOLI ompF http://ecmdb.ca/proteins/P02931.xml Outer membrane protein C P06996 OMPC_ECOLI ompC http://ecmdb.ca/proteins/P06996.xml Adenosine triphosphate + Coenzyme A + Hydrogen ion + Hexanoate (N-C6:0) > Adenosine monophosphate + Hydrogen ion + Hexanoyl-CoA + Pyrophosphate Acetyl-CoA + Hexanoate (N-C6:0) > Acetic acid + Hexanoyl-CoA Water + Hexanoyl-CoA > Coenzyme A + Hydrogen ion + Hexanoate (N-C6:0)