1.0 2018-07-17 17:33:50 UTC 2020-05-20 22:34:41 UTC BMDB0062378 BMDB62378 TG(15:0/20:1(11Z)/22:1(13Z)) TG(15:0/20:1(11Z)/22:1(13Z)), also known as tag(15:0/20:1/22:1) or tag(57:2), 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. TG(15:0/20:1(11Z)/22:1(13Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/20:1(11Z)/22:1(13Z)) can be biosynthesized from DG(15:0/20:1(11Z)/0:0) and erucoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In cattle, TG(15:0/20:1(11Z)/22:1(13Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(15:0/20:1(11Z)/22:1(13Z)) pathway. 1-Pentadecanoyl-2-(11-eicosenoyl)-3-(13Z-docosenoyl)-glycerol 1-Pentadecanoyl-2-eicosenoyl-3-erucoyl-glycerol TAG(15:0/20:1/22:1) TAG(57:2) TG(15:0/20:1/22:1) TG(57:2) Tracylglycerol(15:0/20:1/22:1) Tracylglycerol(57:2) Triacylglycerol Triglyceride TG(15:0/20:1(11Z)/22:1(13Z)) C60H112O6 929.55 928.845891326 (2S)-2-[(11Z)-icos-11-enoyloxy]-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate (2S)-2-[(11Z)-icos-11-enoyloxy]-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,57H,4-24,29-56H2,1-3H3/b27-25-,28-26-/t57-/m0/s1 SQMJIJZRDJBURR-RQOLIHFSSA-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 Solid logp 22.2 Extrapolated logp 10.75 ALOGPS logs -8.07 ALOGPS logp 22.2 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(11Z)-icos-11-enoyloxy]-3-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate ChemAxon average_mass 929.55 ChemAxon mono_mass 928.845891326 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C60H112O6 ChemAxon inchi InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,57H,4-24,29-56H2,1-3H3/b27-25-,28-26-/t57-/m0/s1 ChemAxon inchikey SQMJIJZRDJBURR-RQOLIHFSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 284.93 ChemAxon polarizability 125.34 ChemAxon rotatable_bond_count 57 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 De Novo Triacylglycerol Biosynthesis TG(15:0/20:1(11Z)/22:1(13Z)) SMP0073743 Specdb::MsMs 602869 Specdb::MsMs 602870 Specdb::MsMs 602871 Specdb::MsMs 937630 Specdb::MsMs 937631 Specdb::MsMs 937632 Specdb::MsMs 2299656 Specdb::MsMs 2299657 Specdb::MsMs 2299658 Specdb::MsMs 2509147 Specdb::MsMs 2509148 Specdb::MsMs 2509149 Specdb::MsMs 2831269 Specdb::MsMs 2831270 Specdb::MsMs 2831271 Specdb::MsMs 3043666 Specdb::MsMs 3043667 Specdb::MsMs 3043668 Specdb::MsMs 3100087 Specdb::MsMs 3100088 Specdb::MsMs 3100089 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 131754413 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