1.0 2018-08-29 17:08:56 UTC 2020-06-04 20:21:05 UTC BMDB0062624 BMDB62624 DG(16:1(9Z)/20:1(11Z)/0:0)[iso2] DG(16:1(9Z)/20:1(11Z)/0:0), also known as diacylglycerol(36:2) or DAG(16:1/20:1), belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, DG(16:1(9Z)/20:1(11Z)/0:0) is considered to be a diradylglycerol lipid molecule. DG(16:1(9Z)/20:1(11Z)/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C39H72O5 621.0 620.537975418 (2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-icos-11-enoate (2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-icos-11-enoate [H][C@@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3/b16-14-,18-17-/t37-/m1/s1 FBCDXXQBGHZSLI-AVWHJSSGSA-N logp 10.26 ALOGPS logs -7.70 ALOGPS logp 13.06 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-icos-11-enoate ChemAxon average_mass 621.0 ChemAxon mono_mass 620.537975418 ChemAxon smiles [H][C@@](CO)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C39H72O5 ChemAxon inchi InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3/b16-14-,18-17-/t37-/m1/s1 ChemAxon inchikey FBCDXXQBGHZSLI-AVWHJSSGSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 188.34 ChemAxon polarizability 81.52 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 3 ChemAxon donor_count 1 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::CMs 1087064 Specdb::MsMs 183615 Milk 25 +/- 2 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 55 +/- 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 118 +/- 3 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 2.6 +/- 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 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)