1.0 2016-09-30 23:17:03 UTC 2020-04-22 15:15:52 UTC BMDB0005428 BMDB05428 TG(16:1(9Z)/20:0/20:1(11Z))[iso6] TG(16:1(9Z)/20:0/20:1(11Z))[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)/20:0/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/20:0/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(16:1(9Z)/20:0/20:1(11Z))[iso6] can be biosynthesized from DG(16:1(9Z)/20:0/0:0) and gondoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(16:1(9Z)/20:0/20:1(11Z))[iso6] is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(16:1(9Z)/20:0/20:1(11Z)) pathway. 1-Palmitoleoyl-2-arachidonyl-3-eicosenoyl-glycerol TAG(16:1/20:0/20:1) TAG(16:1n7/20:0/20:1n9) TAG(16:1W7/20:0/20:1W9) TAG(56:2) TG(16:1/20:0/20:1) TG(16:1n7/20:0/20:1n9) TG(16:1W7/20:0/20:1W9) TG(56:2) Tracylglycerol(16:1/20:0/20:1) Tracylglycerol(16:1n7/20:0/20:1n9) Tracylglycerol(16:1W7/20:0/20:1W9) Tracylglycerol(56:2) Triacylglycerol Triglyceride C59H110O6 915.5011 914.830241252 (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(icosanoyloxy)propyl (11Z)-icos-11-enoate (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(icosanoyloxy)propyl (11Z)-icos-11-enoate CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,56H,4-20,22-23,26,28-55H2,1-3H3/b24-21-,27-25-/t56-/m1/s1 XOCUQHRPEPNSJE-HVYAKTSASA-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 10.75 ALOGPS logs -8.05 ALOGPS logp 21.76 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(icosanoyloxy)propyl (11Z)-icos-11-enoate ChemAxon average_mass 915.5011 ChemAxon mono_mass 914.830241252 ChemAxon smiles CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC ChemAxon formula C59H110O6 ChemAxon inchi InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,56H,4-20,22-23,26,28-55H2,1-3H3/b24-21-,27-25-/t56-/m1/s1 ChemAxon inchikey XOCUQHRPEPNSJE-HVYAKTSASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 280.33 ChemAxon polarizability 123.01 ChemAxon rotatable_bond_count 56 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 Milk By GC-MS and RP-UPLC-Qtrap 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 9544393 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