1.0 2018-08-29 17:20:51 UTC 2020-06-04 20:27:46 UTC BMDB0063381 BMDB63381 TG(16:0/16:0/18:4(6Z,9Z,12Z,15Z))[iso3] TG(16:0/16:0/18:4(6Z,9Z,12Z,15Z))[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(16:0/16:0/18:4(6Z,9Z,12Z,15Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(16:0/16:0/18:4(6Z,9Z,12Z,15Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Hexadecanoyl-2-hexadecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-Palmitoyl-2-palmitoyl-3-stearidonoyl-glycerol TAG(16:0/16:0/18:4) TAG(50:4) TG(16:0/16:0/18:4) TG(50:4) Tracylglycerol(16:0/16:0/18:4) Tracylglycerol(50:4) Triacylglycerol Triglyceride TG(16:0/16:0/18:4(6Z,9Z,12Z,15Z)) C53H94O6 827.329 826.705040747 (2S)-2,3-bis(hexadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (2S)-2,3-bis(hexadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,31,34,50H,4-6,8-9,11-15,17-18,20-24,27-30,32-33,35-49H2,1-3H3/b10-7-,19-16-,26-25-,34-31-/t50-/m0/s1 BKTGCNHANLSVFZ-ZTSMWHBGSA-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 10.75 ALOGPS logs -8.07 ALOGPS logp 18.37 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(hexadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate ChemAxon average_mass 827.329 ChemAxon mono_mass 826.705040747 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C53H94O6 ChemAxon inchi InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,31,34,50H,4-6,8-9,11-15,17-18,20-24,27-30,32-33,35-49H2,1-3H3/b10-7-,19-16-,26-25-,34-31-/t50-/m0/s1 ChemAxon inchikey BKTGCNHANLSVFZ-ZTSMWHBGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 254.96 ChemAxon polarizability 108.12 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 567667 Specdb::MsMs 567668 Specdb::MsMs 567669 Specdb::MsMs 923578 Specdb::MsMs 923579 Specdb::MsMs 923580 Specdb::MsMs 2353348 Specdb::MsMs 2353349 Specdb::MsMs 2353350 Specdb::MsMs 2375975 Specdb::MsMs 2375976 Specdb::MsMs 2375977 Specdb::MsMs 2400165 Specdb::MsMs 2400166 Specdb::MsMs 2400167 Specdb::MsMs 2586097 Specdb::MsMs 2586098 Specdb::MsMs 2586099 Specdb::MsMs 2911211 Specdb::MsMs 2911212 Specdb::MsMs 2911213 Milk 73 +/- 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 98 +/- 8 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 407 +/- 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 2.6 +/- 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 131755008 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)