1.0 2016-09-30 23:16:15 UTC 2020-06-04 20:24:44 UTC BMDB0005388 BMDB05388 TG(16:0/18:2(9Z,12Z)/20:0)[iso6] TG(16:0/18:2(9Z,12Z)/20:0)[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(16:0/18:2(9Z,12Z)/20:0)[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:2(9Z,12Z)/20:0)[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:0/18:2(9Z,12Z)/20:0)[iso6] can be biosynthesized from DG(16:0/18:2(9Z,12Z)/0:0) and eicosanoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(16:0/18:2(9Z,12Z)/20:0)[iso6] is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:0/18:2(9Z,12Z)/20:0) pathway. 1-arachidoyl-2-linoleoyl-3-palmitoyl-glycerol TG(20:0/18:2/16:0) TG(20:0/18:2n6/16:0) TG(20:0/18:2w6/16:0) TG(54:2) Tag(20:0/18:2(9Z,12Z)/16:0) Tag(20:0/18:2/16:0) Tag(20:0/18:2n6/16:0) Tag(20:0/18:2w6/16:0) Tag(54:2) Triacylglycerol(20:0/18:2(9Z,12Z)/16:0) Triacylglycerol(20:0/18:2/16:0) Triacylglycerol(20:0/18:2n6/16:0) Triacylglycerol(20:0/18:2w6/16:0) Triacylglycerol(54:2) Triacylglycerol Triglyceride TG(20:0/18:2(9Z,12Z)/16:0) 1-Palmitoyl-2-linoleoyl-3-arachidonyl-glycerol TAG(16:0/18:2/20:0) TAG(16:0/18:2n6/20:0) TAG(16:0/18:2W6/20:0) TG(16:0/18:2/20:0) TG(16:0/18:2n6/20:0) TG(16:0/18:2W6/20:0) Tracylglycerol(16:0/18:2/20:0) Tracylglycerol(16:0/18:2n6/20:0) Tracylglycerol(16:0/18:2W6/20:0) Tracylglycerol(54:2) C57H106O6 887.4479 886.798941124 (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,54H,4-16,18-19,21-25,27-28,30-53H2,1-3H3/b20-17-,29-26-/t54-/m1/s1 KWUMWJZHUAQZMT-IEHWOXSQSA-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 Triacylglycerols Solid logp 10.77 ALOGPS logs -8.05 ALOGPS logp 20.87 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate ChemAxon average_mass 887.4479 ChemAxon mono_mass 886.798941124 ChemAxon smiles CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C57H106O6 ChemAxon inchi InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,54H,4-16,18-19,21-25,27-28,30-53H2,1-3H3/b20-17-,29-26-/t54-/m1/s1 ChemAxon inchikey KWUMWJZHUAQZMT-IEHWOXSQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 271.13 ChemAxon polarizability 119.48 ChemAxon rotatable_bond_count 54 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::MsMs 1451579 Specdb::MsMs 1451580 Specdb::MsMs 1451581 Specdb::MsMs 1462499 Specdb::MsMs 1462500 Specdb::MsMs 1462501 Milk 77 +/- 1 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 103 +/- 5 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 252 +/- 6 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 4.6 +/- 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 FDB094754 9544195 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)