1.0 2018-08-29 17:17:55 UTC 2020-06-04 20:27:19 UTC BMDB0063181 BMDB63181 TG(14:1(9Z)/15:0/20:0)[iso6] TG(20:0/15:0/14:1(9Z)), also known as tag(49:1) or tracylglycerol(49:1), 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(20:0/15:0/14:1(9Z)) is considered to be a triradylglycerol lipid molecule. TG(20:0/15:0/14:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (2R)-2-(Pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoic acid C52H98O6 819.35 818.736340876 (2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate (2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m0/s1 XQGOBCMATVTNTB-GFFYSNCTSA-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 10.67 ALOGPS logs -7.87 ALOGPS logp 19.01 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate ChemAxon average_mass 819.35 ChemAxon mono_mass 818.736340876 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C52H98O6 ChemAxon inchi InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m0/s1 ChemAxon inchikey XQGOBCMATVTNTB-GFFYSNCTSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 247.01 ChemAxon polarizability 110.01 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 Milk 73 +/- 54 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 169 +/- 4 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 383 +/- 11 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 5.2 +/- 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 FDB097960 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation) BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme