1.0 2018-08-29 17:16:37 UTC 2020-06-04 20:27:41 UTC BMDB0063093 BMDB63093 TG(14:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6] TG(14:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thus, TG(14:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/16:1(9Z)/20:3(8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Myristoyl-2-palmitoleoyl-3-homo-g-linolenoyl-glycerol 1-Tetradecanoyl-2-(9Z-hexadecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerol TAG(14:0/16:1/20:3) TAG(14:0/16:1/20:3n6) TAG(14:0/16:1/20:3W6) TAG(50:4) TG(14:0/16:1/20:3) TG(14:0/16:1/20:3n6) TG(14:0/16:1/20:3W6) TG(50:4) Tracylglycerol(14:0/16:1/20:3) Tracylglycerol(14:0/16:1/20:3n6) Tracylglycerol(14:0/16:1/20:3W6) Tracylglycerol(50:4) Triacylglycerol Triglyceride 1-Myristoyl-2-palmitoleoyl-3-dihomo-gamma-linolenoyl-glycerol TG(14:0/16:1n7/20:3n6) TG(14:0/16:1W7/20:3W6) Tag(14:0/16:1(9Z)/20:3(8Z,11Z,14Z)) Tag(14:0/16:1n7/20:3n6) Tag(14:0/16:1W7/20:3W6) Triacylglycerol(14:0/16:1(9Z)/20:3(8Z,11Z,14Z)) Triacylglycerol(14:0/16:1/20:3) Triacylglycerol(14:0/16:1n7/20:3n6) Triacylglycerol(14:0/16:1W7/20:3W6) Triacylglycerol(50:4) TG(14:0/16:1(9Z)/20:3(8Z,11Z,14Z)) TG(14:0/16:1(9Z)/20:3n6) C53H94O6 827.329 826.705040747 (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h16,19-20,23-25,27,29,50H,4-15,17-18,21-22,26,28,30-49H2,1-3H3/b19-16-,23-20-,25-24-,29-27-/t50-/m0/s1 VZAVZRSRDZQJRY-YZRFHVQASA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.69 ALOGPS logs -8.09 ALOGPS logp 18.37 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate ChemAxon average_mass 827.329 ChemAxon mono_mass 826.705040747 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C53H94O6 ChemAxon inchi InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h16,19-20,23-25,27,29,50H,4-15,17-18,21-22,26,28,30-49H2,1-3H3/b19-16-,23-20-,25-24-,29-27-/t50-/m0/s1 ChemAxon inchikey VZAVZRSRDZQJRY-YZRFHVQASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 254.96 ChemAxon polarizability 107.61 ChemAxon rotatable_bond_count 48 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 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::CMs 221432 Specdb::MsMs 684121 Specdb::MsMs 684122 Specdb::MsMs 684123 Specdb::MsMs 970201 Specdb::MsMs 970202 Specdb::MsMs 970203 Specdb::MsMs 2564805 Specdb::MsMs 2564806 Specdb::MsMs 2564807 Specdb::MsMs 2633057 Specdb::MsMs 2633058 Specdb::MsMs 2633059 Specdb::MsMs 2779327 Specdb::MsMs 2779328 Specdb::MsMs 2779329 Specdb::MsMs 2809364 Specdb::MsMs 2809365 Specdb::MsMs 2809366 Specdb::MsMs 2898975 Specdb::MsMs 2898976 Specdb::MsMs 2898977 Milk 73 +/- 3 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 98 +/- 8 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 407 +/- 9 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 2.6 +/- 0.1 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 59651877 131753461 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)