1.0 2018-07-17 17:29:20 UTC 2020-04-22 15:52:07 UTC BMDB0062327 BMDB62327 TG(15:0/15:0/18:4(6Z,9Z,12Z,15Z)) TG(15:0/15:0/18:4(6Z,9Z,12Z,15Z)), also known as tag(15:0/15:0/18:4) 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(15:0/15:0/18:4(6Z,9Z,12Z,15Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/15:0/18:4(6Z,9Z,12Z,15Z)) can be biosynthesized from DG(15:0/15:0/0:0) and stearidonoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In cattle, TG(15:0/15:0/18:4(6Z,9Z,12Z,15Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(15:0/15:0/18:4(6Z,9Z,12Z,15Z)) pathway. 1-Pentadecanoyl-2-pentadecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerol 1-Pentadecanoyl-2-pentadecanoyl-3-stearidonoyl-glycerol TAG(15:0/15:0/18:4) TAG(48:4) TG(15:0/15:0/18:4) TG(48:4) Tracylglycerol(15:0/15:0/18:4) Tracylglycerol(48:4) Triacylglycerol Triglyceride TG(15:0/15:0/18:4(6Z,9Z,12Z,15Z)) C51H90O6 799.275 798.673740618 (2S)-2,3-bis(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (2S)-2,3-bis(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,30,32,48H,4-6,8-9,11-15,17-18,20-24,27-29,31,33-47H2,1-3H3/b10-7-,19-16-,26-25-,32-30-/t48-/m0/s1 QSFMAXBBEXQJKS-QPNZBUHMSA-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 10.63 ALOGPS logs -8.04 ALOGPS logp 17.48 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(pentadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate ChemAxon average_mass 799.275 ChemAxon mono_mass 798.673740618 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCC ChemAxon formula C51H90O6 ChemAxon inchi InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,30,32,48H,4-6,8-9,11-15,17-18,20-24,27-29,31,33-47H2,1-3H3/b10-7-,19-16-,26-25-,32-30-/t48-/m0/s1 ChemAxon inchikey QSFMAXBBEXQJKS-QPNZBUHMSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.76 ChemAxon polarizability 103.71 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(15:0/15:0/18:4(6Z,9Z,12Z,15Z)) SMP0073502 Specdb::MsMs 648304 Specdb::MsMs 648305 Specdb::MsMs 648306 Specdb::MsMs 955993 Specdb::MsMs 955994 Specdb::MsMs 955995 Specdb::MsMs 2334463 Specdb::MsMs 2334464 Specdb::MsMs 2334465 Specdb::MsMs 2375780 Specdb::MsMs 2375781 Specdb::MsMs 2375782 Specdb::MsMs 2560020 Specdb::MsMs 2560021 Specdb::MsMs 2560022 Specdb::MsMs 2658184 Specdb::MsMs 2658185 Specdb::MsMs 2658186 Specdb::MsMs 3117455 Specdb::MsMs 3117456 Specdb::MsMs 3117457 Specdb::CMs 198165 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 131754146 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