1.0 2016-09-30 22:54:22 UTC 2020-04-22 15:10:43 UTC BMDB0002345 BMDB02345 Heneicosanoic acid Heneicosanoic acid, also known as N-heneicosanoate or 21:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Heneicosanoic acid exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Heneicosanoic acid is a potentially toxic compound. 21:0 C21:0 Heneicosansaeure Heneicosylic acid N-Heneicosanoic acid N-Heneicosylic acid N-Henicosanoic acid Heneicosylate N-Heneicosanoate N-Heneicosylate N-Henicosanoate Heneicosanoate Heneicosanate Heneicosanic acid Henicosanoate Henicosanoic acid Heneicosanoic acid FA(21:0) C21H42O2 326.557 326.318480588 henicosanoic acid heneicosanoic acid 2363-71-5 CCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) CKDDRHZIAZRDBW-UHFFFAOYSA-N belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Straight chain fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Straight chain fatty acid Aliphatic acyclic compounds Straight chain fatty acids long-chain fatty acid straight-chain saturated fatty acid Solid melting_point 74 - 76 °C logp 8.97 ALOGPS logs -6.92 ALOGPS logp 8.48 ChemAxon pka_strongest_acidic 4.95 ChemAxon iupac henicosanoic acid ChemAxon average_mass 326.557 ChemAxon mono_mass 326.318480588 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCC(O)=O ChemAxon formula C21H42O2 ChemAxon inchi InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) ChemAxon inchikey CKDDRHZIAZRDBW-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 100.09 ChemAxon polarizability 45.09 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::EiMs 373 Specdb::NmrOneD 1876 Specdb::NmrOneD 2299 Specdb::NmrOneD 3003 Specdb::NmrTwoD 1813 Specdb::CMs 2015 Specdb::CMs 14764 Specdb::CMs 31409 Specdb::CMs 38379 Specdb::CMs 137260 Specdb::CMs 144994 Specdb::MsMs 2067 Specdb::MsMs 2068 Specdb::MsMs 2069 Specdb::MsMs 285557 Specdb::MsMs 285558 Specdb::MsMs 285559 Specdb::MsMs 285560 Specdb::MsMs 298615 Specdb::MsMs 298616 Specdb::MsMs 298617 Specdb::MsMs 340423 Specdb::MsMs 340424 Specdb::MsMs 340425 Specdb::MsMs 373953 Specdb::MsMs 373954 Specdb::MsMs 373955 Specdb::MsMs 373956 Specdb::MsMs 439963 Specdb::MsMs 440443 Specdb::MsMs 440444 Specdb::MsMs 440445 Specdb::MsMs 440446 Specdb::MsMs 450251 Specdb::MsMs 2252977 Specdb::MsMs 2253473 Milk Whole milk GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54. 14168161 Milk Raw milk. Meta-Analysis Glasser F, Ferlay A, Chilliard Y: Oilseed lipid supplements and fatty acid composition of cow milk: a meta-analysis. J Dairy Sci. 2008 Dec;91(12):4687-703. doi: 10.3168/jds.2008-0987. 19038946 Milk Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 16012 FDB002742 16898 39248 C00053301 Heneicosylic acid 4208 Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. 23438684 Glasser F, Ferlay A, Chilliard Y: Oilseed lipid supplements and fatty acid composition of cow milk: a meta-analysis. J Dairy Sci. 2008 Dec;91(12):4687-703. doi: 10.3168/jds.2008-0987. 19038946