1.0 2018-08-29 17:19:41 UTC 2020-06-04 20:26:42 UTC BMDB0063300 BMDB63300 TG(15:0/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6] TG(15:0/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[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(15:0/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/16:1(9Z)/22:4(7Z,10Z,13Z,16Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Pentadecanoyl-2-(9Z-hexadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol 1-Pentadecanoyl-2-palmitoleoyl-3-adrenoyl-glycerol TAG(15:0/16:1/22:4) TAG(53:5) TG(15:0/16:1/22:4) TG(53:5) Tracylglycerol(15:0/16:1/22:4) Tracylglycerol(53:5) Triacylglycerol Triglyceride TG(15:0/16:1(9Z)/22:4(7Z,10Z,13Z,16Z)) C56H98O6 867.394 866.736340876 (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,28-29,32,34,53H,4-15,17-18,21-22,24,27,30-31,33,35-52H2,1-3H3/b19-16-,23-20-,26-25-,29-28-,34-32-/t53-/m0/s1 PZJGYRZVYVHCDI-JSXQKDERSA-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 10.75 ALOGPS logs -8.14 ALOGPS logp 19.34 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 867.394 ChemAxon mono_mass 866.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C56H98O6 ChemAxon inchi InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h16,19-20,23,25-26,28-29,32,34,53H,4-15,17-18,21-22,24,27,30-31,33,35-52H2,1-3H3/b19-16-,23-20-,26-25-,29-28-,34-32-/t53-/m0/s1 ChemAxon inchikey PZJGYRZVYVHCDI-JSXQKDERSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 269.88 ChemAxon polarizability 113.63 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::CMs 199941 Specdb::MsMs 657064 Specdb::MsMs 657065 Specdb::MsMs 657066 Specdb::MsMs 959425 Specdb::MsMs 959426 Specdb::MsMs 959427 Specdb::MsMs 2563518 Specdb::MsMs 2563519 Specdb::MsMs 2563520 Specdb::MsMs 2587441 Specdb::MsMs 2587442 Specdb::MsMs 2587443 Specdb::MsMs 2778047 Specdb::MsMs 2778048 Specdb::MsMs 2778049 Specdb::MsMs 2840676 Specdb::MsMs 2840677 Specdb::MsMs 2840678 Specdb::MsMs 2864787 Specdb::MsMs 2864788 Specdb::MsMs 2864789 Milk 41 +/- 2 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 100 +/- 6 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 336 +/- 15 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 1.2 +/- 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 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)