1.0 2018-08-29 17:14:27 UTC 2020-06-04 20:33:51 UTC BMDB0062955 BMDB62955 TG(13:0/13:0/18:1(9Z))[iso3] TG(13:0/13:0/18:1(9Z))[iso3] 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(13:0/13:0/18:1(9Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(13:0/13:0/18:1(9Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C47H88O6 749.215 748.658090554 (2S)-2,3-bis(tridecanoyloxy)propyl (9Z)-octadec-9-enoate (2S)-2,3-bis(tridecanoyloxy)propyl (9Z)-octadec-9-enoate [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC InChI=1S/C47H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-20-17-14-11-8-5-2/h23-24,44H,4-22,25-43H2,1-3H3/b24-23-/t44-/m0/s1 GGVPEFFSCWJNIA-NLEOTPFDSA-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 10.43 ALOGPS logs -7.81 ALOGPS logp 16.78 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis(tridecanoyloxy)propyl (9Z)-octadec-9-enoate ChemAxon average_mass 749.215 ChemAxon mono_mass 748.658090554 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC ChemAxon formula C47H88O6 ChemAxon inchi InChI=1S/C47H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-20-17-14-11-8-5-2/h23-24,44H,4-22,25-43H2,1-3H3/b24-23-/t44-/m0/s1 ChemAxon inchikey GGVPEFFSCWJNIA-NLEOTPFDSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 224 ChemAxon polarizability 99.16 ChemAxon rotatable_bond_count 45 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 Milk 331 +/- 13 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 735 +/- 28 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 2028 +/- 48 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 20 +/- 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 FDB098036 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)