1.0 2018-08-29 17:21:58 UTC 2020-06-04 20:19:00 UTC BMDB0063451 BMDB63451 TG(16:1(9Z)/17:0/18:2(9Z,12Z))[iso6] TG(16:1(9Z)/17:0/18:2(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(16:1(9Z)/17:0/18:2(9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/17:0/18:2(9Z,12Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C54H98O6 843.372 842.736340876 (2S)-2-(heptadecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate (2S)-2-(heptadecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,51H,4-15,17-18,20,22-23,26,28-50H2,1-3H3/b19-16-,24-21-,27-25-/t51-/m0/s1 JZOHEVWPVBMMRQ-FJEKWJMVSA-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 10.76 ALOGPS logs -8.12 ALOGPS logp 19.17 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(heptadecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate ChemAxon average_mass 843.372 ChemAxon mono_mass 842.736340876 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C54H98O6 ChemAxon inchi InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,51H,4-15,17-18,20,22-23,26,28-50H2,1-3H3/b19-16-,24-21-,27-25-/t51-/m0/s1 ChemAxon inchikey JZOHEVWPVBMMRQ-FJEKWJMVSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 258.44 ChemAxon polarizability 111.05 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::MsMs 1273027 Specdb::MsMs 1273028 Specdb::MsMs 1273029 Specdb::MsMs 1388017 Specdb::MsMs 1388018 Specdb::MsMs 1388019 Milk 19 +/- 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 30 +/- 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 103 +/- 11 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 0.76 +/- 0.02 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 FDB097617 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)