1.0 2018-08-29 17:21:51 UTC 2020-06-04 20:25:02 UTC BMDB0063444 BMDB63444 TG(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z))[iso3] TG(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z))[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(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-(9Z-Hexadecenoyl)-2-(9Z-hexadecenoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerol 1-Palmitoleoyl-2-palmitoleoyl-3-homo-g-linolenoyl-glycerol TAG(16:1/16:1/20:3) TAG(16:1/16:1/20:3n6) TAG(16:1/16:1/20:3W6) TAG(52:5) TG(16:1/16:1/20:3) TG(16:1/16:1/20:3n6) TG(16:1/16:1/20:3W6) TG(52:5) Tracylglycerol(16:1/16:1/20:3) Tracylglycerol(16:1/16:1/20:3n6) Tracylglycerol(16:1/16:1/20:3W6) Tracylglycerol(52:5) Triacylglycerol Triglyceride 1-Palmitoleoyl-2-palmitoleoyl-3-dihomo-gamma-linolenoyl-glycerol TG(16:1n7/16:1n7/20:3n6) TG(16:1W7/16:1W7/20:3W6) Tag(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z)) Tag(16:1n7/16:1n7/20:3n6) Tag(16:1W7/16:1W7/20:3W6) Triacylglycerol(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z)) Triacylglycerol(16:1/16:1/20:3) Triacylglycerol(16:1n7/16:1n7/20:3n6) Triacylglycerol(16:1W7/16:1W7/20:3W6) Triacylglycerol(52:5) TG(16:1(9Z)/16:1(9Z)/20:3(8Z,11Z,14Z)) TG(16:1(9Z)/16:1(9Z)/20:3n6) C55H96O6 853.367 852.720690811 (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19-21,23-26,28,31,52H,4-15,17-18,22,27,29-30,32-51H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,31-28-/t52-/m0/s1 YLSQMGKHEUFXMJ-SXILZFAHSA-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 10.66 ALOGPS logs -8.05 ALOGPS logp 18.89 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate ChemAxon average_mass 853.367 ChemAxon mono_mass 852.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C55H96O6 ChemAxon inchi InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19-21,23-26,28,31,52H,4-15,17-18,22,27,29-30,32-51H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,31-28-/t52-/m0/s1 ChemAxon inchikey YLSQMGKHEUFXMJ-SXILZFAHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 265.28 ChemAxon polarizability 110.36 ChemAxon rotatable_bond_count 49 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 617647 Specdb::MsMs 617648 Specdb::MsMs 617649 Specdb::MsMs 943654 Specdb::MsMs 943655 Specdb::MsMs 943656 Specdb::MsMs 2306514 Specdb::MsMs 2306515 Specdb::MsMs 2306516 Specdb::MsMs 2438962 Specdb::MsMs 2438963 Specdb::MsMs 2438964 Specdb::MsMs 2524197 Specdb::MsMs 2524198 Specdb::MsMs 2524199 Specdb::MsMs 2610059 Specdb::MsMs 2610060 Specdb::MsMs 2610061 Specdb::MsMs 2716857 Specdb::MsMs 2716858 Specdb::MsMs 2716859 Milk 24 +/- 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 79 +/- 4 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 252 +/- 6 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 0.29 +/- 0.01 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 131759422 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)