1.0 2018-08-29 17:18:31 UTC 2020-06-04 20:30:04 UTC BMDB0063222 BMDB63222 TG(14:1(9Z)/18:0/20:3(8Z,11Z,14Z))[iso6] TG(14:1(9Z)/18:0/20:3(8Z,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(14:1(9Z)/18:0/20:3(8Z,11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:1(9Z)/18:0/20:3(8Z,11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-(9Z-Tetradecenoyl)-2-octadecanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerol 1-Myristoleoyl-2-stearoyl-3-homo-g-linolenoyl-glycerol TAG(14:1/18:0/20:3) TAG(14:1/18:0/20:3n6) TAG(14:1/18:0/20:3W6) TAG(52:4) TG(14:1/18:0/20:3) TG(14:1/18:0/20:3n6) TG(14:1/18:0/20:3W6) TG(52:4) Tracylglycerol(14:1/18:0/20:3) Tracylglycerol(14:1/18:0/20:3n6) Tracylglycerol(14:1/18:0/20:3W6) Tracylglycerol(52:4) Triacylglycerol Triglyceride 1-Myristoleoyl-2-stearoyl-3-dihomo-gamma-linolenoyl-glycerol TG(14:1n5/18:0/20:3n6) TG(14:1W5/18:0/20:3W6) Tag(14:1(9Z)/18:0/20:3(8Z,11Z,14Z)) Tag(14:1n5/18:0/20:3n6) Tag(14:1W5/18:0/20:3W6) Triacylglycerol(14:1(9Z)/18:0/20:3(8Z,11Z,14Z)) Triacylglycerol(14:1/18:0/20:3) Triacylglycerol(14:1n5/18:0/20:3n6) Triacylglycerol(14:1W5/18:0/20:3W6) Triacylglycerol(52:4) TG(14:1(9Z)/18:0/20:3(8Z,11Z,14Z)) TG(14:1(9Z)/18:0/20:3n6) C55H98O6 855.383 854.736340876 (2S)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate (2S)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,29-30,52H,4-14,17,20-23,25,27-28,31-51H2,1-3H3/b18-15-,19-16-,26-24-,30-29-/t52-/m0/s1 FRRFYNPAOJOMTG-XMHUXDSYSA-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 10.76 ALOGPS logs -8.11 ALOGPS logp 19.25 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate ChemAxon average_mass 855.383 ChemAxon mono_mass 854.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C55H98O6 ChemAxon inchi InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,29-30,52H,4-14,17,20-23,25,27-28,31-51H2,1-3H3/b18-15-,19-16-,26-24-,30-29-/t52-/m0/s1 ChemAxon inchikey FRRFYNPAOJOMTG-XMHUXDSYSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.16 ChemAxon polarizability 111.82 ChemAxon rotatable_bond_count 50 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::CMs 205006 Specdb::MsMs 607990 Specdb::MsMs 607991 Specdb::MsMs 607992 Specdb::MsMs 2365072 Specdb::MsMs 2365073 Specdb::MsMs 2365074 Specdb::MsMs 2516148 Specdb::MsMs 2516149 Specdb::MsMs 2516150 Specdb::MsMs 2781721 Specdb::MsMs 2781722 Specdb::MsMs 2781723 Specdb::MsMs 2926768 Specdb::MsMs 2926769 Specdb::MsMs 2926770 Specdb::MsMs 3002542 Specdb::MsMs 3002543 Specdb::MsMs 3002544 Milk 103 +/- 6 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 167 +/- 13 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 659 +/- 23 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 3.0 +/- 0.2 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 131758646 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)