1.0 2018-08-29 17:21:27 UTC 2020-06-04 20:25:01 UTC BMDB0063419 BMDB63419 TG(16:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6] TG(16:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[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)/18:3(6Z,9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol 1-Palmitoyl-2-linoleoyl-3-g-linolenoyl-glycerol TAG(16:0/18:2/18:3) TAG(52:5) TG(16:0/18:2/18:3) TG(52:5) Tracylglycerol(16:0/18:2/18:3) Tracylglycerol(52:5) Triacylglycerol Triglyceride TG(16:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) C55H96O6 853.367 852.720690811 (2S)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (2S)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,33,36,52H,4-15,18,21-24,29-32,34-35,37-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,36-33-/t52-/m0/s1 PWAOXOJAJJJACV-MSFNIHOKSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.69 ALOGPS logs -8.12 ALOGPS logp 18.89 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate ChemAxon average_mass 853.367 ChemAxon mono_mass 852.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C55H96O6 ChemAxon inchi InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,33,36,52H,4-15,18,21-24,29-32,34-35,37-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,36-33-/t52-/m0/s1 ChemAxon inchikey PWAOXOJAJJJACV-MSFNIHOKSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 265.28 ChemAxon polarizability 110.68 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::CMs 238003 Specdb::MsMs 662803 Specdb::MsMs 662804 Specdb::MsMs 662805 Specdb::MsMs 1460393 Specdb::MsMs 1460394 Specdb::MsMs 1460395 Specdb::MsMs 2264967 Specdb::MsMs 2264968 Specdb::MsMs 2264969 Specdb::MsMs 2521728 Specdb::MsMs 2521729 Specdb::MsMs 2521730 Specdb::MsMs 2767577 Specdb::MsMs 2767578 Specdb::MsMs 2767579 Specdb::MsMs 2911028 Specdb::MsMs 2911029 Specdb::MsMs 2911030 Specdb::MsMs 3008680 Specdb::MsMs 3008681 Specdb::MsMs 3008682 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 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation) BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme