1.0 2018-08-29 17:16:46 UTC 2020-06-04 20:10:51 UTC BMDB0063103 BMDB63103 TG(14:0/17:0/22:4(7Z,10Z,13Z,16Z))[iso6] TG(14:0/17:0/22:4(7Z,10Z,13Z,16Z))[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(14:0/17:0/22:4(7Z,10Z,13Z,16Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/17:0/22:4(7Z,10Z,13Z,16Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (2S)-2-(Heptadecanoyloxy)-3-(tetradecanoyloxy)propyl (7Z,10Z,16Z)-docosa-7,10,13,16-tetraenoic acid C56H100O6 869.41 868.75199094 (2S)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (2S)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-25-23-20-17-14-11-8-5-2/h16,19,24,26,28-29,32,34,53H,4-15,17-18,20-23,25,27,30-31,33,35-52H2,1-3H3/b19-16-,26-24-,29-28-,34-32-/t53-/m0/s1 VQRMNFIGFUTPML-WQLIHNPWSA-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 10.81 ALOGPS logs -8.12 ALOGPS logp 19.7 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-25-23-20-17-14-11-8-5-2/h16,19,24,26,28-29,32,34,53H,4-15,17-18,20-23,25,27,30-31,33,35-52H2,1-3H3/b19-16-,26-24-,29-28-,34-32-/t53-/m0/s1 ChemAxon inchikey VQRMNFIGFUTPML-WQLIHNPWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 268.76 ChemAxon polarizability 115.08 ChemAxon rotatable_bond_count 51 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 1225903 Specdb::MsMs 1225904 Specdb::MsMs 1225905 Specdb::MsMs 1341505 Specdb::MsMs 1341506 Specdb::MsMs 1341507 Specdb::MsMs 3609997 Specdb::MsMs 3609998 Specdb::MsMs 3609999 Specdb::MsMs 3610000 Specdb::MsMs 3610001 Specdb::MsMs 3610002 Specdb::MsMs 3610003 Specdb::MsMs 3610004 Specdb::MsMs 3610005 Milk 10.0 +/- 0.3 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 20.4 +/- 0.6 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 32 +/- 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 0.23 +/- 0.03 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 157010346 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)