1.0 2018-08-29 17:21:54 UTC 2020-06-04 20:18:11 UTC BMDB0063447 BMDB63447 TG(16:1(9Z)/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso3] TG(16:1(9Z)/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso3] 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(16:1(9Z)/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-(9Z-Hexadecenoyl)-2-(9Z-hexadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol 1-Palmitoleoyl-2-palmitoleoyl-3-adrenoyl-glycerol TAG(16:1/16:1/22:4) TAG(54:6) TG(16:1/16:1/22:4) TG(54:6) Tracylglycerol(16:1/16:1/22:4) Tracylglycerol(54:6) Triacylglycerol Triglyceride TG(16:1(9Z)/16:1(9Z)/22:4(7Z,10Z,13Z,16Z)) C57H98O6 879.405 878.736340876 (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19-21,23-26,28-29,33,35,54H,4-15,17-18,22,27,30-32,34,36-53H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,29-28-,35-33-/t54-/m0/s1 ULPAJHKZIZPHLP-UYUXKAJOSA-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 -8.05 ALOGPS logp 19.42 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19-21,23-26,28-29,33,35,54H,4-15,17-18,22,27,30-32,34,36-53H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,29-28-,35-33-/t54-/m0/s1 ChemAxon inchikey ULPAJHKZIZPHLP-UYUXKAJOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 275.6 ChemAxon polarizability 114.09 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::MsMs 594874 Specdb::MsMs 594875 Specdb::MsMs 594876 Specdb::MsMs 934504 Specdb::MsMs 934505 Specdb::MsMs 934506 Specdb::MsMs 2387132 Specdb::MsMs 2387133 Specdb::MsMs 2387134 Specdb::MsMs 2453560 Specdb::MsMs 2453561 Specdb::MsMs 2453562 Specdb::MsMs 2562624 Specdb::MsMs 2562625 Specdb::MsMs 2562626 Specdb::MsMs 2579403 Specdb::MsMs 2579404 Specdb::MsMs 2579405 Specdb::MsMs 2876540 Specdb::MsMs 2876541 Specdb::MsMs 2876542 Milk 7.5 +/- 0.3 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 20 +/- 1 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 89 +/- 4 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 0.26 +/- 0.02 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 131759424 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)