1.0 2018-08-29 17:18:32 UTC 2020-06-04 20:24:55 UTC BMDB0063223 BMDB63223 TG(14:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6] TG(14:1(9Z)/18:0/20:4(5Z,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(14:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-(9Z-Tetradecenoyl)-2-octadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol 1-Myristoleoyl-2-stearoyl-3-arachidonoyl-glycerol TAG(14:1/18:0/20:4) TAG(52:5) TG(14:1/18:0/20:4) TG(52:5) Tracylglycerol(14:1/18:0/20:4) Tracylglycerol(52:5) Triacylglycerol Triglyceride TG(14:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z)) C55H96O6 853.367 852.720690811 (2S)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (2S)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C55H96O6/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/h15-16,18-19,24,26,29-30,36,39,52H,4-14,17,20-23,25,27-28,31-35,37-38,40-51H2,1-3H3/b18-15-,19-16-,26-24-,30-29-,39-36-/t52-/m0/s1 LMDMXKYAEKPMRJ-XKMHHYLWSA-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 10.71 ALOGPS logs -8.12 ALOGPS logp 18.89 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate ChemAxon average_mass 853.367 ChemAxon mono_mass 852.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C55H96O6 ChemAxon inchi InChI=1S/C55H96O6/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/h15-16,18-19,24,26,29-30,36,39,52H,4-14,17,20-23,25,27-28,31-35,37-38,40-51H2,1-3H3/b18-15-,19-16-,26-24-,30-29-,39-36-/t52-/m0/s1 ChemAxon inchikey LMDMXKYAEKPMRJ-XKMHHYLWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 265.28 ChemAxon polarizability 111.02 ChemAxon rotatable_bond_count 49 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 602062 Specdb::MsMs 602063 Specdb::MsMs 602064 Specdb::MsMs 2290215 Specdb::MsMs 2290216 Specdb::MsMs 2290217 Specdb::MsMs 2548447 Specdb::MsMs 2548448 Specdb::MsMs 2548449 Specdb::MsMs 2607915 Specdb::MsMs 2607916 Specdb::MsMs 2607917 Specdb::MsMs 2649372 Specdb::MsMs 2649373 Specdb::MsMs 2649374 Specdb::MsMs 2756143 Specdb::MsMs 2756144 Specdb::MsMs 2756145 Milk 24 +/- 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 79 +/- 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 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 0.29 +/- 0.01 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 131758647 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation) BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme