1.0 2018-08-29 17:16:42 UTC 2020-06-04 20:26:52 UTC BMDB0063099 BMDB63099 TG(14:0/17:0/20:2(11Z,14Z))[iso6] TG(14:0/17:0/20:2(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(14:0/17:0/20:2(11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/17:0/20:2(11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C54H100O6 845.388 844.75199094 (2S)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate (2S)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h16,19,24,26,51H,4-15,17-18,20-23,25,27-50H2,1-3H3/b19-16-,26-24-/t51-/m0/s1 LBNIAXTWTCVEDE-GZAKRJTLSA-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 10.74 ALOGPS logs -8.06 ALOGPS logp 19.53 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate ChemAxon average_mass 845.388 ChemAxon mono_mass 844.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C54H100O6 ChemAxon inchi InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-25-23-20-17-14-11-8-5-2/h16,19,24,26,51H,4-15,17-18,20-23,25,27-50H2,1-3H3/b19-16-,26-24-/t51-/m0/s1 ChemAxon inchikey LBNIAXTWTCVEDE-GZAKRJTLSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 257.33 ChemAxon polarizability 112.6 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 1241533 Specdb::MsMs 1241534 Specdb::MsMs 1241535 Specdb::MsMs 1356943 Specdb::MsMs 1356944 Specdb::MsMs 1356945 Milk 69 +/- 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 77 +/- 4 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 354 +/- 25 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 2.7 +/- 0.1 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 FDB098019 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)