1.0 2018-08-29 17:21:34 UTC 2020-06-04 20:28:58 UTC BMDB0063426 BMDB63426 TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6] TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[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(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Hexadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(11-eicosenoyl)-glycerol 1-Palmitoyl-2-g-linolenoyl-3-eicosenoyl-glycerol TAG(16:0/18:3/20:1) TAG(54:4) TG(16:0/18:3/20:1) TG(54:4) Tracylglycerol(16:0/18:3/20:1) Tracylglycerol(54:4) Triacylglycerol Triglyceride TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z)) C57H102O6 883.437 882.767641004 (2S)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate (2S)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C57H102O6/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/h17,20,25-27,29,36,39,54H,4-16,18-19,21-24,28,30-35,37-38,40-53H2,1-3H3/b20-17-,27-25-,29-26-,39-36-/t54-/m0/s1 ATZQIXHEMLCJGM-UNBNYWLFSA-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 10.83 ALOGPS logs -8.13 ALOGPS logp 20.14 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate ChemAxon average_mass 883.437 ChemAxon mono_mass 882.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C57H102O6 ChemAxon inchi InChI=1S/C57H102O6/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/h17,20,25-27,29,36,39,54H,4-16,18-19,21-24,28,30-35,37-38,40-53H2,1-3H3/b20-17-,27-25-,29-26-,39-36-/t54-/m0/s1 ChemAxon inchikey ATZQIXHEMLCJGM-UNBNYWLFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 273.36 ChemAxon polarizability 116.73 ChemAxon rotatable_bond_count 52 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 609010 Specdb::MsMs 609011 Specdb::MsMs 609012 Specdb::MsMs 940174 Specdb::MsMs 940175 Specdb::MsMs 940176 Specdb::MsMs 2273850 Specdb::MsMs 2273851 Specdb::MsMs 2273852 Specdb::MsMs 2645502 Specdb::MsMs 2645503 Specdb::MsMs 2645504 Specdb::MsMs 2929458 Specdb::MsMs 2929459 Specdb::MsMs 2929460 Specdb::MsMs 3091601 Specdb::MsMs 3091602 Specdb::MsMs 3091603 Specdb::MsMs 3106421 Specdb::MsMs 3106422 Specdb::MsMs 3106423 Milk 102 +/- 7 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 496 +/- 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 3.3 +/- 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 Milk 85 +/- 4 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 131755345 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)