1.0 2016-09-30 23:17:53 UTC 2020-04-22 15:16:07 UTC BMDB0005468 BMDB05468 TG(18:2(9Z,12Z)/20:0/20:1(11Z))[iso6] TG(20:1(11Z)/20:0/18:2(9Z,12Z)), also known as tag(18:2/20:0/20:1) or TG(20:1/20:0/18:2), 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. Thus, TG(20:1(11Z)/20:0/18:2(9Z,12Z)) is considered to be a triradylglycerol lipid molecule. TG(20:1(11Z)/20:0/18:2(9Z,12Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Triacylglycerol Tracylglycerol(20:1/20:0/18:2) 1-eicosenoyl-2-arachidonyl-3-linoleoyl-glycerol Tracylglycerol(58:3) TG(20:1/20:0/18:2) Triglyceride TG(20:1(11Z)/20:0/18:2(9Z,12Z)) TG(58:3) TAG(20:1/20:0/18:2) 1-(11-eicosenoyl)-2-eicosanoyl-3-(9Z,12Z-octadecadienoyl)-glycerol TAG(58:3) 1-Linoleoyl-2-arachidonyl-3-eicosenoyl-glycerol TAG(18:2/20:0/20:1) TAG(18:2n6/20:0/20:1n9) TAG(18:2W6/20:0/20:1W9) TG(18:2/20:0/20:1) TG(18:2n6/20:0/20:1n9) TG(18:2W6/20:0/20:1W9) Tracylglycerol(18:2/20:0/20:1) Tracylglycerol(18:2n6/20:0/20:1n9) Tracylglycerol(18:2W6/20:0/20:1W9) C61H112O6 941.5384 940.845891316 (2S)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate (2S)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25,27-28,32,58H,4-17,19-20,22-24,26,29-31,33-57H2,1-3H3/b21-18-,28-25-,32-27-/t58-/m1/s1 WYUNJFXMLHILJN-MSTBSTCSSA-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 10.80 ALOGPS logs -8.16 ALOGPS logp 22.28 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate ChemAxon average_mass 941.5384 ChemAxon mono_mass 940.845891316 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C61H112O6 ChemAxon inchi InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25,27-28,32,58H,4-17,19-20,22-24,26,29-31,33-57H2,1-3H3/b21-18-,28-25-,32-27-/t58-/m1/s1 ChemAxon inchikey WYUNJFXMLHILJN-MSTBSTCSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 290.65 ChemAxon polarizability 126.06 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 Specdb::MsMs 599143 Specdb::MsMs 599144 Specdb::MsMs 599145 Specdb::MsMs 1462472 Specdb::MsMs 1462473 Specdb::MsMs 1462474 Specdb::MsMs 2337172 Specdb::MsMs 2337173 Specdb::MsMs 2337174 Specdb::MsMs 2355645 Specdb::MsMs 2355646 Specdb::MsMs 2355647 Specdb::MsMs 2837631 Specdb::MsMs 2837632 Specdb::MsMs 2837633 Specdb::MsMs 2868765 Specdb::MsMs 2868766 Specdb::MsMs 2868767 Specdb::MsMs 2998675 Specdb::MsMs 2998676 Specdb::MsMs 2998677 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 9544749 C00422 7823699 FDB094934 Triacylglycerols 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