1.0 2018-08-29 17:17:27 UTC 2020-06-04 20:30:03 UTC BMDB0063150 BMDB63150 TG(14:0/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6] TG(14:0/18:4(6Z,9Z,12Z,15Z)/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(14:0/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/18:4(6Z,9Z,12Z,15Z)/20:0)[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Myristoyl-2-stearidonoyl-3-arachidonyl-glycerol 1-Tetradecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-eicosanoyl-glycerol TAG(14:0/18:4/20:0) TAG(52:4) TG(14:0/18:4/20:0) TG(52:4) Tracylglycerol(14:0/18:4/20:0) Tracylglycerol(52:4) Triacylglycerol Triglyceride TG(14:0/18:4(6Z,9Z,12Z,15Z)/20:0) C55H98O6 855.383 854.736340876 (2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(tetradecanoyloxy)propyl icosanoate (2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(tetradecanoyloxy)propyl icosanoate [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,28,34,37,52H,4-7,9-10,12-16,18-19,21-24,26-27,29-33,35-36,38-51H2,1-3H3/b11-8-,20-17-,28-25-,37-34-/t52-/m0/s1 PTAWPTKMXDLFKO-PEHGPNEWSA-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 10.81 ALOGPS logs -8.10 ALOGPS logp 19.25 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(tetradecanoyloxy)propyl icosanoate ChemAxon average_mass 855.383 ChemAxon mono_mass 854.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C55H98O6 ChemAxon inchi InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,28,34,37,52H,4-7,9-10,12-16,18-19,21-24,26-27,29-33,35-36,38-51H2,1-3H3/b11-8-,20-17-,28-25-,37-34-/t52-/m0/s1 ChemAxon inchikey PTAWPTKMXDLFKO-PEHGPNEWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.16 ChemAxon polarizability 113.27 ChemAxon rotatable_bond_count 50 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 202028 Specdb::MsMs 683014 Specdb::MsMs 683015 Specdb::MsMs 683016 Specdb::MsMs 969724 Specdb::MsMs 969725 Specdb::MsMs 969726 Specdb::MsMs 2405465 Specdb::MsMs 2405466 Specdb::MsMs 2405467 Specdb::MsMs 2432443 Specdb::MsMs 2432444 Specdb::MsMs 2432445 Specdb::MsMs 2740783 Specdb::MsMs 2740784 Specdb::MsMs 2740785 Specdb::MsMs 2855050 Specdb::MsMs 2855051 Specdb::MsMs 2855052 Specdb::MsMs 2938308 Specdb::MsMs 2938309 Specdb::MsMs 2938310 Milk 103 +/- 6 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 167 +/- 13 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 659 +/- 23 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 3.0 +/- 0.2 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 131753922 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation) BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme