1.0 2018-08-29 17:09:03 UTC 2020-06-04 20:11:22 UTC BMDB0062631 BMDB62631 DG(18:0/21:0/0:0)[iso2] DG(18:0/21:0/0:0), also known as diacylglycerol(39:0) or DG(18:0/21:0), 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(18:0/21:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(18:0/21:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. C42H82O5 667.113 666.61622574 (2R)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl henicosanoate (2R)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl henicosanoate [H][C@@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m1/s1 RJBJDNUTASYQLX-RRHRGVEJSA-N belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Primary alcohols 1,2-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Aliphatic acyclic compounds logp 10.57 ALOGPS logs -7.64 ALOGPS logp 15.12 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl henicosanoate ChemAxon average_mass 667.113 ChemAxon mono_mass 666.61622574 ChemAxon smiles [H][C@@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC ChemAxon formula C42H82O5 ChemAxon inchi InChI=1S/C42H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h40,43H,3-39H2,1-2H3/t40-/m1/s1 ChemAxon inchikey RJBJDNUTASYQLX-RRHRGVEJSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 199.91 ChemAxon polarizability 91.04 ChemAxon rotatable_bond_count 41 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 Milk 9.7 +/- 0.2 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 32 +/- 3 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 35 +/- 2 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 2.5 +/- 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 59693034 131800277 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)