1.0 2018-07-17 17:43:32 UTC 2020-04-22 15:52:40 UTC BMDB0062492 BMDB62492 TG(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)) TG(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)), also known as tag(14:1/16:0/18:3) or tag(48:4), 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(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)) can be biosynthesized from DG(14:1(9Z)/16:0/0:0) and alpha-linolenoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In cattle, TG(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)) pathway. 1-(9Z-Tetradecenoyl)-2-hexadecanoyl-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol 1-Myristoleoyl-2-palmitoyl-3-a-linolenoyl-glycerol TAG(14:1/16:0/18:3) TAG(48:4) TG(14:1/16:0/18:3) TG(48:4) Tracylglycerol(14:1/16:0/18:3) Tracylglycerol(48:4) Triacylglycerol Triglyceride TG(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)) C51H90O6 799.275 798.673740618 (2S)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (2S)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,48H,4-6,8-9,11-14,17,20-23,26-47H2,1-3H3/b10-7-,18-15-,19-16-,25-24-/t48-/m0/s1 XTRYZGWGRJXOOV-YBPFWAPBSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds Solid logp 17.48 Extrapolated logp 10.59 ALOGPS logs -8.03 ALOGPS logp 17.48 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate ChemAxon average_mass 799.275 ChemAxon mono_mass 798.673740618 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C51H90O6 ChemAxon inchi InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,48H,4-6,8-9,11-14,17,20-23,26-47H2,1-3H3/b10-7-,18-15-,19-16-,25-24-/t48-/m0/s1 ChemAxon inchikey XTRYZGWGRJXOOV-YBPFWAPBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.76 ChemAxon polarizability 104.22 ChemAxon rotatable_bond_count 46 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(14:1(9Z)/16:0/18:3(9Z,12Z,15Z)) SMP0073149 Specdb::MsMs 656818 Specdb::MsMs 656819 Specdb::MsMs 656820 Specdb::MsMs 959338 Specdb::MsMs 959339 Specdb::MsMs 959340 Specdb::MsMs 2319437 Specdb::MsMs 2319438 Specdb::MsMs 2319439 Specdb::MsMs 2401457 Specdb::MsMs 2401458 Specdb::MsMs 2401459 Specdb::MsMs 2772836 Specdb::MsMs 2772837 Specdb::MsMs 2772838 Specdb::MsMs 2909849 Specdb::MsMs 2909850 Specdb::MsMs 2909851 Specdb::MsMs 2938743 Specdb::MsMs 2938744 Specdb::MsMs 2938745 Milk Raw 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 131758628 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