1.0 2018-07-17 17:45:45 UTC 2020-04-22 15:52:46 UTC BMDB0062518 BMDB62518 TG(22:1(13Z)/15:0/24:1(15Z)) TG(22:1(13Z)/15:0/24:1(15Z)), also known as tag(22:1/15:0/24:1) 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(22:1(13Z)/15:0/24:1(15Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-(13Z-Docosenoyl)-2-pentadecanoyl-3-(15Z-tetracosanoyl)-glycerol 1-Erucoyl-2-pentadecanoyl-3-nervonoyl-glycerol TAG(22:1/15:0/24:1) TAG(61:2) TG(22:1/15:0/24:1) TG(61:2) Tracylglycerol(22:1/15:0/24:1) Tracylglycerol(61:2) Triacylglycerol Triglyceride TG(22:1(13Z)/15:0/24:1(15Z)) C64H120O6 985.658 984.908491584 (2R)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate (2R)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate [H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-41-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h25-28,61H,4-24,29-60H2,1-3H3/b27-25-,28-26-/t61-/m0/s1 ZESOFCBMWKPOCB-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 (2R)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate ChemAxon average_mass 985.658 ChemAxon mono_mass 984.908491584 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C64H120O6 ChemAxon inchi InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-41-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h25-28,61H,4-24,29-60H2,1-3H3/b27-25-,28-26-/t61-/m0/s1 ChemAxon inchikey ZESOFCBMWKPOCB-IRVPXVQWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 303.34 ChemAxon polarizability 133.85 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 Specdb::MsMs 627661 Specdb::MsMs 627662 Specdb::MsMs 627663 Specdb::MsMs 947713 Specdb::MsMs 947714 Specdb::MsMs 947715 Specdb::MsMs 2416723 Specdb::MsMs 2416724 Specdb::MsMs 2416725 Specdb::MsMs 2431720 Specdb::MsMs 2431721 Specdb::MsMs 2431722 Specdb::MsMs 2731531 Specdb::MsMs 2731532 Specdb::MsMs 2731533 Specdb::MsMs 2953638 Specdb::MsMs 2953639 Specdb::MsMs 2953640 Specdb::MsMs 2977490 Specdb::MsMs 2977491 Specdb::MsMs 2977492 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 131762157 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