1.0 2018-08-29 17:22:30 UTC 2020-06-04 20:18:12 UTC BMDB0063483 BMDB63483 TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2(11Z,14Z))[iso6] TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2(11Z,14Z))[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(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2(11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2(11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-(9Z-Hexadecenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-3-(11Z,14Z-eicosadienoyl)-glycerol 1-Palmitoleoyl-2-a-linolenoyl-3-eicosadienoyl-glycerol TAG(16:1/18:3/20:2) TAG(16:1/18:3/20:2n6) TAG(16:1/18:3/20:2W6) TAG(54:6) TG(16:1/18:3/20:2) TG(16:1/18:3/20:2n6) TG(16:1/18:3/20:2W6) TG(54:6) Tracylglycerol(16:1/18:3/20:2) Tracylglycerol(16:1/18:3/20:2n6) Tracylglycerol(16:1/18:3/20:2W6) Tracylglycerol(54:6) Triacylglycerol Triglyceride 1-Palmitoleoyl-2-alpha-linolenoyl-3-eicosadienoyl-glycerol TG(16:1n7/18:3n3/20:2n6) TG(16:1W7/18:3W3/20:2W6) Tag(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2(11Z,14Z)) Tag(16:1n7/18:3n3/20:2n6) Tag(16:1W7/18:3W3/20:2W6) Triacylglycerol(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2(11Z,14Z)) Triacylglycerol(16:1/18:3/20:2) Triacylglycerol(16:1n7/18:3n3/20:2n6) Triacylglycerol(16:1W7/18:3W3/20:2W6) Triacylglycerol(54:6) TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2(11Z,14Z)) TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:2n6) C57H98O6 879.405 878.736340876 (2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate (2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate [H][C@@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C57H98O6/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/h8,11,16-17,19-21,24-27,29,54H,4-7,9-10,12-15,18,22-23,28,30-53H2,1-3H3/b11-8-,19-16-,20-17-,24-21-,27-25-,29-26-/t54-/m0/s1 IQYIGUDLVCVSII-KZIJMVTKSA-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 19.42 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate ChemAxon average_mass 879.405 ChemAxon mono_mass 878.736340876 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC ChemAxon formula C57H98O6 ChemAxon inchi InChI=1S/C57H98O6/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/h8,11,16-17,19-21,24-27,29,54H,4-7,9-10,12-15,18,22-23,28,30-53H2,1-3H3/b11-8-,19-16-,20-17-,24-21-,27-25-,29-26-/t54-/m0/s1 ChemAxon inchikey IQYIGUDLVCVSII-KZIJMVTKSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 275.6 ChemAxon polarizability 113.51 ChemAxon rotatable_bond_count 50 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 606013 Specdb::MsMs 606014 Specdb::MsMs 606015 Specdb::MsMs 2335609 Specdb::MsMs 2335610 Specdb::MsMs 2335611 Specdb::MsMs 2415442 Specdb::MsMs 2415443 Specdb::MsMs 2415444 Specdb::MsMs 2627468 Specdb::MsMs 2627469 Specdb::MsMs 2627470 Specdb::MsMs 2952594 Specdb::MsMs 2952595 Specdb::MsMs 2952596 Specdb::MsMs 2965503 Specdb::MsMs 2965504 Specdb::MsMs 2965505 Milk 7.5 +/- 0.3 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 20 +/- 1 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 89 +/- 4 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 0.26 +/- 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 131759740 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)