1.0 2018-06-25 21:47:26 UTC 2020-04-21 21:32:16 UTC BMDB0062058 BMDB62058 13-Methylmyristic acid 13-Methylmyristic acid, also known as iso-C15 or 13-MTD, 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. 13-Methylmyristic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 13-Methyl tetradecanoic acid 13-Methyl-tetradecansaeure 13-MTD 15:0 Iso I-15:0 I-C15:0 Iso-C15 Iso-C15:0 Isopentadecylic acid 13-Methyl tetradecanoate Isopentadecylate 13-Methylmyristate 13-Methylmyristic acid Isopentadecanoate Isopentadecanoic acid Subtilopentadecanoic acid FA(i-15:0) C15H30O2 242.3975 242.224580204 13-methyltetradecanoic acid 13-methyltetradecanoic acid 2485-71-4 CC(C)CCCCCCCCCCCC(O)=O InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) ZOCYQVNGROEVLU-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 Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds Branched fatty acids branched-chain saturated fatty acid long-chain fatty acid methyl-branched fatty acid logp 6.51 ALOGPS logs -5.62 ALOGPS logp 5.65 ChemAxon pka_strongest_acidic 4.95 ChemAxon iupac 13-methyltetradecanoic acid ChemAxon average_mass 242.3975 ChemAxon mono_mass 242.224580204 ChemAxon smiles CC(C)CCCCCCCCCCCC(O)=O ChemAxon formula C15H30O2 ChemAxon inchi InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) ChemAxon inchikey ZOCYQVNGROEVLU-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 72.43 ChemAxon polarizability 31.96 ChemAxon rotatable_bond_count 12 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::MsMs 908176 Specdb::MsMs 908177 Specdb::MsMs 908178 Specdb::MsMs 954856 Specdb::MsMs 954857 Specdb::MsMs 954858 Specdb::MsMs 2257480 Specdb::MsMs 2259138 Specdb::MsMs 2259408 Specdb::MsMs 2274864 Specdb::MsMs 2274865 Specdb::MsMs 2274866 Specdb::MsMs 3090989 Specdb::MsMs 3090990 Specdb::MsMs 3090991 Specdb::NmrOneD 253068 Specdb::NmrOneD 253069 Specdb::NmrOneD 253070 Specdb::NmrOneD 253071 Specdb::NmrOneD 253072 Specdb::NmrOneD 253073 Specdb::NmrOneD 253074 Specdb::NmrOneD 253075 Specdb::NmrOneD 253076 Specdb::NmrOneD 253077 Specdb::NmrOneD 253078 Specdb::NmrOneD 253079 Specdb::NmrOneD 253080 Specdb::NmrOneD 253081 Specdb::NmrOneD 253082 Specdb::NmrOneD 253083 Specdb::NmrOneD 253084 Specdb::NmrOneD 253085 Specdb::NmrOneD 253086 Specdb::NmrOneD 253087 Specdb::CMs 35954 Specdb::CMs 48737 Specdb::CMs 132290 Specdb::CMs 140024 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 Whole milk GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54. 14168161 Milk Raw milk, by NMR and GC-MS van Gastelen S, Antunes-Fernandes EC, Hettinga KA, Dijkstra J: Relationships between methane emission of Holstein Friesian dairy cows and fatty acids, volatile metabolites and non-volatile metabolites in milk. Animal. 2017 Sep;11(9):1539-1548. doi: 10.1017/S1751731117000295. Epub 2017 Feb 21. 28219465 Milk Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330 151014 39250 Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330 van Gastelen S, Antunes-Fernandes EC, Hettinga KA, Dijkstra J: Relationships between methane emission of Holstein Friesian dairy cows and fatty acids, volatile metabolites and non-volatile metabolites in milk. Animal. 2017 Sep;11(9):1539-1548. doi: 10.1017/S1751731117000295. Epub 2017 Feb 21. 28219465 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