1.0 2018-08-29 17:17:58 UTC 2020-06-04 20:28:24 UTC BMDB0063185 BMDB63185 TG(14:1(9Z)/15:0/22:4(7Z,10Z,13Z,16Z)) [iso6] TG(14:1(9Z)/15:0/22:4(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(14:1(9Z)/15:0/22:4(7Z,10Z,13Z,16Z)) [iso6] is considered to be a triradylglycerol lipid molecule. TG(14:1(9Z)/15:0/22:4(7Z,10Z,13Z,16Z)) [iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-(9Z-Tetradecenoyl)-2-pentadecanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerol 1-Myristoleoyl-2-pentadecanoyl-3-adrenoyl-glycerol TAG(14:1/15:0/22:4) TAG(51:5) TG(14:1/15:0/22:4) TG(51:5) Tracylglycerol(14:1/15:0/22:4) Tracylglycerol(51:5) Triacylglycerol Triglyceride TG(14:1(9Z)/15:0/22:4(7Z,10Z,13Z,16Z)) C54H94O6 839.34 838.705040747 (2S)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,30,33,51H,4-14,17,20-23,26,29,31-32,34-50H2,1-3H3/b18-15-,19-16-,25-24-,28-27-,33-30-/t51-/m0/s1 JPKNJGJLOIRIHE-MOXAXNAPSA-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 10.65 ALOGPS logs -8.02 ALOGPS logp 18.45 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 839.34 ChemAxon mono_mass 838.705040747 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C54H94O6 ChemAxon inchi InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,30,33,51H,4-14,17,20-23,26,29,31-32,34-50H2,1-3H3/b18-15-,19-16-,25-24-,28-27-,33-30-/t51-/m0/s1 ChemAxon inchikey JPKNJGJLOIRIHE-MOXAXNAPSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 260.68 ChemAxon polarizability 109.42 ChemAxon rotatable_bond_count 48 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 632791 Specdb::MsMs 632792 Specdb::MsMs 632793 Specdb::MsMs 2442160 Specdb::MsMs 2442161 Specdb::MsMs 2442162 Specdb::MsMs 2520194 Specdb::MsMs 2520195 Specdb::MsMs 2520196 Specdb::MsMs 2595850 Specdb::MsMs 2595851 Specdb::MsMs 2595852 Specdb::MsMs 2632997 Specdb::MsMs 2632998 Specdb::MsMs 2632999 Specdb::MsMs 2737888 Specdb::MsMs 2737889 Specdb::MsMs 2737890 Milk 41 +/- 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 308 +/- 397 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 450 +/- 9 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 0.54 +/- 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 131758603 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)