1.0 2018-07-17 17:34:51 UTC 2020-04-22 15:52:20 UTC BMDB0062390 BMDB62390 TG(15:0/22:1(13Z)/24:1(15Z)) TG(15:0/22:1(13Z)/24:1(15Z)), also known as tag(15:0/22:1/24:1) or tag(61:2), 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(15:0/22:1(13Z)/24:1(15Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/22:1(13Z)/24:1(15Z)) can be biosynthesized from DG(15:0/22:1(13Z)/0:0) and nervonoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(15:0/22:1(13Z)/24:1(15Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(15:0/22:1(13Z)/24:1(15Z)) pathway. 1-Pentadecanoyl-2-(13Z-docosenoyl)-3-(15Z-tetracosanoyl)-glycerol 1-Pentadecanoyl-2-erucoyl-3-nervonoyl-glycerol TAG(15:0/22:1/24:1) TAG(61:2) TG(15:0/22:1/24:1) TG(61:2) Tracylglycerol(15:0/22:1/24:1) Tracylglycerol(61:2) Triacylglycerol Triglyceride TG(15:0/22:1(13Z)/24:1(15Z)) C64H120O6 985.658 984.908491584 (2S)-2-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate (2S)-2-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h25-28,61H,4-24,29-60H2,1-3H3/b27-25-,28-26-/t61-/m0/s1 KCEKYYMOTIUAOR-IRVPXVQWSA-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 23.98 Extrapolated logp 10.74 ALOGPS logs -8.07 ALOGPS logp 23.98 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate ChemAxon average_mass 985.658 ChemAxon mono_mass 984.908491584 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C64H120O6 ChemAxon inchi InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h25-28,61H,4-24,29-60H2,1-3H3/b27-25-,28-26-/t61-/m0/s1 ChemAxon inchikey KCEKYYMOTIUAOR-IRVPXVQWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 303.34 ChemAxon polarizability 133.63 ChemAxon rotatable_bond_count 61 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(15:0/22:1(13Z)/24:1(15Z)) SMP0073842 Specdb::MsMs 655327 Specdb::MsMs 655328 Specdb::MsMs 655329 Specdb::MsMs 958702 Specdb::MsMs 958703 Specdb::MsMs 958704 Specdb::MsMs 2402003 Specdb::MsMs 2402004 Specdb::MsMs 2402005 Specdb::MsMs 2522466 Specdb::MsMs 2522467 Specdb::MsMs 2522468 Specdb::MsMs 2534169 Specdb::MsMs 2534170 Specdb::MsMs 2534171 Specdb::MsMs 2814904 Specdb::MsMs 2814905 Specdb::MsMs 2814906 Specdb::MsMs 2835735 Specdb::MsMs 2835736 Specdb::MsMs 2835737 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 131754472 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