1.0 2016-09-30 23:17:23 UTC 2020-06-04 20:30:47 UTC BMDB0005444 BMDB05444 TG(16:1(9Z)/18:2(9Z,12Z)/20:0)[iso6] TG(20:0/18:2(9Z,12Z)/16:1(9Z)), also known as TG(20:0/18:2/16:1) or TG(54:3), 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(20:0/18:2(9Z,12Z)/16:1(9Z)) is considered to be a triradylglycerol lipid molecule. TG(20:0/18:2(9Z,12Z)/16:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(54:3) 1-arachidonyl-2-linoleoyl-3-palmitoleoyl-glycerol Tracylglycerol(20:0/18:2/16:1) Triglyceride TG(20:0/18:2(9Z,12Z)/16:1(9Z)) TG(20:0/18:2/16:1) Tracylglycerol(54:3) TAG(20:0/18:2/16:1) TAG(54:3) 1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-3-(9Z-hexadecenoyl)-glycerol Triacylglycerol C57H104O6 885.4321 884.78329106 (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C57H104O6/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/h17,20-21,24,26,29,54H,4-16,18-19,22-23,25,27-28,30-53H2,1-3H3/b20-17-,24-21-,29-26-/t54-/m1/s1 MSQBYCWSXAUJHK-YNTROPROSA-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 Triacylglycerols Solid logp 10.83 ALOGPS logs -8.13 ALOGPS logp 20.51 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate ChemAxon average_mass 885.4321 ChemAxon mono_mass 884.78329106 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC ChemAxon formula C57H104O6 ChemAxon inchi InChI=1S/C57H104O6/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/h17,20-21,24,26,29,54H,4-16,18-19,22-23,25,27-28,30-53H2,1-3H3/b20-17-,24-21-,29-26-/t54-/m1/s1 ChemAxon inchikey MSQBYCWSXAUJHK-YNTROPROSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 272.25 ChemAxon polarizability 117.66 ChemAxon rotatable_bond_count 53 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 247026 Specdb::MsMs 304201 Specdb::MsMs 304202 Specdb::MsMs 304203 Specdb::MsMs 347335 Specdb::MsMs 347336 Specdb::MsMs 347337 Specdb::MsMs 2556228 Specdb::MsMs 2556229 Specdb::MsMs 2556230 Specdb::MsMs 2573884 Specdb::MsMs 2573885 Specdb::MsMs 2573886 Specdb::MsMs 2780179 Specdb::MsMs 2780180 Specdb::MsMs 2780181 Specdb::MsMs 2811281 Specdb::MsMs 2811282 Specdb::MsMs 2811283 Specdb::MsMs 2894216 Specdb::MsMs 2894217 Specdb::MsMs 2894218 Milk 164 +/- 12 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 230 +/- 16 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 738 +/- 17 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 7.6 +/- 0.2 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 9544227 90069 FDB112350 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)