1.0 2016-09-30 23:15:58 UTC 2020-06-04 20:33:40 UTC BMDB0005374 BMDB05374 TG(16:0/16:1(9Z)/18:0)[iso6] TG(16:0/16:1(9Z)/18:0) 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(16:0/16:1(9Z)/18:0) is considered to be a triradylglycerol lipid molecule. TG(16:0/16:1(9Z)/18:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In cattle, TG(16:0/16:1(9Z)/18:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:0/16:1(9Z)/18:0) pathway. 1-Palmitoyl-2-palmitoleoyl-3-stearoyl-glycerol TAG(16:0/16:1/18:0) TAG(16:0/16:1n7/18:0) TAG(16:0/16:1W7/18:0) TAG(50:1) TG(16:0/16:1/18:0) TG(16:0/16:1n7/18:0) TG(16:0/16:1W7/18:0) TG(50:1) Tracylglycerol(16:0/16:1/18:0) Tracylglycerol(16:0/16:1n7/18:0) Tracylglycerol(16:0/16:1W7/18:0) Tracylglycerol(50:1) Triacylglycerol Triglyceride C53H100O6 833.3575 832.751990932 (2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl octadecanoate (2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl octadecanoate CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C53H100O6/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/h21,24,50H,4-20,22-23,25-49H2,1-3H3/b24-21-/t50-/m1/s1 YSNGWXHIKNKBNE-NURROHNTSA-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 10.69 ALOGPS logs -7.89 ALOGPS logp 19.45 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl octadecanoate ChemAxon average_mass 833.3575 ChemAxon mono_mass 832.751990932 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C53H100O6 ChemAxon inchi InChI=1S/C53H100O6/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/h21,24,50H,4-20,22-23,25-49H2,1-3H3/b24-21-/t50-/m1/s1 ChemAxon inchikey YSNGWXHIKNKBNE-NURROHNTSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 251.61 ChemAxon polarizability 112.34 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::MsMs 3632544 Specdb::MsMs 3632545 Specdb::MsMs 3632546 Specdb::MsMs 3632547 Specdb::MsMs 3632548 Specdb::MsMs 3632549 Specdb::MsMs 3632550 Specdb::MsMs 3632551 Specdb::MsMs 3632552 Specdb::MsMs 3632553 Specdb::MsMs 3632554 Specdb::MsMs 3632555 Specdb::MsMs 3632556 Specdb::MsMs 3632557 Specdb::MsMs 3632558 Milk 498 +/- 9 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 715 +/- 9 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 2078 +/- 111 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 43 +/- 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 9544004 Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. 28965405 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)