1.0 2018-08-29 17:23:32 UTC 2020-06-04 20:17:46 UTC BMDB0063545 BMDB63545 TG(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))[iso6] TG(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))[iso6] 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(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Octadecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerol 1-Stearoyl-2-stearidonoyl-3-eicosadienoyl-glycerol TAG(18:0/18:4/20:2) TAG(18:0/18:4/20:2n6) TAG(18:0/18:4/20:2W6) TAG(56:6) TG(18:0/18:4/20:2) TG(18:0/18:4/20:2n6) TG(18:0/18:4/20:2W6) TG(56:6) Tracylglycerol(18:0/18:4/20:2) Tracylglycerol(18:0/18:4/20:2n6) Tracylglycerol(18:0/18:4/20:2W6) Tracylglycerol(56:6) Triacylglycerol Triglyceride TG(18:0/18:4n3/20:2n6) TG(18:0/18:4W3/20:2W6) Tag(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) Tag(18:0/18:4n3/20:2n6) Tag(18:0/18:4W3/20:2W6) Triacylglycerol(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) Triacylglycerol(18:0/18:4/20:2) Triacylglycerol(18:0/18:4n3/20:2n6) Triacylglycerol(18:0/18:4W3/20:2W6) Triacylglycerol(56:6) TG(18:0/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)) TG(18:0/18:4(6Z,9Z,12Z,15Z)/20:2n6) C59H102O6 907.459 906.767641004 (2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate (2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,31,38,41,56H,4-8,10-11,13-15,17,20,22-24,26,29-30,32-37,39-40,42-55H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,31-27-,41-38-/t56-/m0/s1 NXJJDBZGHIYKEZ-AHMPWZEQSA-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 logp 10.79 ALOGPS logs -8.06 ALOGPS logp 20.31 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate ChemAxon average_mass 907.459 ChemAxon mono_mass 906.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C59H102O6 ChemAxon inchi InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,31,38,41,56H,4-8,10-11,13-15,17,20,22-24,26,29-30,32-37,39-40,42-55H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,31-27-,41-38-/t56-/m0/s1 ChemAxon inchikey NXJJDBZGHIYKEZ-AHMPWZEQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 284.8 ChemAxon polarizability 118.59 ChemAxon rotatable_bond_count 52 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 607924 Specdb::MsMs 607925 Specdb::MsMs 607926 Specdb::MsMs 2460664 Specdb::MsMs 2460665 Specdb::MsMs 2460666 Specdb::MsMs 2518920 Specdb::MsMs 2518921 Specdb::MsMs 2518922 Specdb::MsMs 2813606 Specdb::MsMs 2813607 Specdb::MsMs 2813608 Specdb::MsMs 2839074 Specdb::MsMs 2839075 Specdb::MsMs 2839076 Specdb::MsMs 2891505 Specdb::MsMs 2891506 Specdb::MsMs 2891507 Milk 6.4 +/- 0.1 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 14 +/- 1 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 85 +/- 2 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.25 +/- 0.01 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)