1.0 2018-08-29 17:21:17 UTC 2020-06-04 20:26:18 UTC BMDB0063410 BMDB63410 TG(16:0/18:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] TG(16:0/18:0/20:5(5Z,8Z,11Z,14Z,17Z))[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(16:0/18:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Hexadecanoyl-2-octadecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol 1-Palmitoyl-2-stearoyl-3-eicosapentaenoyl-glycerol TAG(16:0/18:0/20:5) TAG(54:5) TG(16:0/18:0/20:5) TG(54:5) Tracylglycerol(16:0/18:0/20:5) Tracylglycerol(54:5) Triacylglycerol Triglyceride TG(16:0/18:0/20:5(5Z,8Z,11Z,14Z,17Z)) C57H100O6 881.421 880.75199094 (2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H100O6/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/h7,10,16,19,25,27,30,32,38,41,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,27-25-,32-30-,41-38-/t54-/m0/s1 WGKBXGXZUVULLG-VPMAWHITSA-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 -8.14 ALOGPS logp 19.78 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate ChemAxon average_mass 881.421 ChemAxon mono_mass 880.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C57H100O6 ChemAxon inchi InChI=1S/C57H100O6/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/h7,10,16,19,25,27,30,32,38,41,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,27-25-,32-30-,41-38-/t54-/m0/s1 ChemAxon inchikey WGKBXGXZUVULLG-VPMAWHITSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 274.48 ChemAxon polarizability 115.38 ChemAxon rotatable_bond_count 51 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 218588 Specdb::MsMs 676513 Specdb::MsMs 676514 Specdb::MsMs 676515 Specdb::MsMs 967207 Specdb::MsMs 967208 Specdb::MsMs 967209 Specdb::MsMs 2347826 Specdb::MsMs 2347827 Specdb::MsMs 2347828 Specdb::MsMs 2358651 Specdb::MsMs 2358652 Specdb::MsMs 2358653 Specdb::MsMs 2365666 Specdb::MsMs 2365667 Specdb::MsMs 2365668 Specdb::MsMs 2603387 Specdb::MsMs 2603388 Specdb::MsMs 2603389 Specdb::MsMs 3001978 Specdb::MsMs 3001979 Specdb::MsMs 3001980 Milk 39 +/- 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 91 +/- 3 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 314 +/- 11 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 1.3 +/- 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 131755029 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)