1.0 2018-08-29 17:12:56 UTC 2020-06-04 20:20:13 UTC BMDB0062869 BMDB62869 TG(12:0/14:1(9Z)/18:3(6Z,9Z,12Z))[iso6] TG(12:0/14:1(9Z)/18:3(6Z,9Z,12Z))[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(12:0/14:1(9Z)/18:3(6Z,9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(12:0/14:1(9Z)/18:3(6Z,9Z,12Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (2S)-3-(Dodecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (6Z,12Z)-octadeca-6,9,12-trienoic acid C47H82O6 743.167 742.61114036 (2S)-3-(dodecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (2S)-3-(dodecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC InChI=1S/C47H82O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h14,16-17,19,22-23,26,28,44H,4-13,15,18,20-21,24-25,27,29-43H2,1-3H3/b17-14-,19-16-,23-22-,28-26-/t44-/m0/s1 IKBGEQZYRUHAHP-UIZJOBFRSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.31 ALOGPS logs -8.00 ALOGPS logp 15.7 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(dodecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate ChemAxon average_mass 743.167 ChemAxon mono_mass 742.61114036 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC ChemAxon formula C47H82O6 ChemAxon inchi InChI=1S/C47H82O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h14,16-17,19,22-23,26,28,44H,4-13,15,18,20-21,24-25,27,29-43H2,1-3H3/b17-14-,19-16-,23-22-,28-26-/t44-/m0/s1 ChemAxon inchikey IKBGEQZYRUHAHP-UIZJOBFRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 227.35 ChemAxon polarizability 95.2 ChemAxon rotatable_bond_count 42 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 14 +/- 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 21 +/- 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 109 +/- 7 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 0.65 +/- 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 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)