1.0 2018-06-25 21:54:00 UTC 2020-03-13 17:34:03 UTC BMDB0062145 BMDB62145 TG(18:0/16:0/4:0) TG(18:0/16:0/4:0) 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. TG(18:0/16:0/4:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). C41H78O6 667.069 666.579840232 (2R)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate (2R)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate [H][C@@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C41H78O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h38H,4-37H2,1-3H3/t38-/m1/s1 MSBNBDZZIPTJCP-KXQOOQHDSA-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 10.20 ALOGPS logs -7.73 ALOGPS logp 14.48 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(butanoyloxy)-2-(hexadecanoyloxy)propyl octadecanoate ChemAxon average_mass 667.069 ChemAxon mono_mass 666.579840232 ChemAxon smiles [H][C@@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C41H78O6 ChemAxon inchi InChI=1S/C41H78O6/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-34-40(43)46-37-38(36-45-39(42)33-6-3)47-41(44)35-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h38H,4-37H2,1-3H3/t38-/m1/s1 ChemAxon inchikey MSBNBDZZIPTJCP-KXQOOQHDSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 195.28 ChemAxon polarizability 88.48 ChemAxon rotatable_bond_count 40 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 1264042 Specdb::MsMs 1264043 Specdb::MsMs 1264044 Specdb::MsMs 1379128 Specdb::MsMs 1379129 Specdb::MsMs 1379130 Milk Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. 1779072 FDB098153 Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. 1779072