1.0 2018-06-25 21:55:13 UTC 2020-03-13 17:34:13 UTC BMDB0062162 BMDB62162 TG(4:0/12:0/16:0) TG(16:0/12:0/4:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). C35H66O6 582.907 582.485939845 (2S)-3-(butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoate (2S)-3-(butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoate [H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC InChI=1S/C35H66O6/c1-4-7-9-11-13-15-16-17-18-20-21-23-25-28-34(37)40-31-32(30-39-33(36)27-6-3)41-35(38)29-26-24-22-19-14-12-10-8-5-2/h32H,4-31H2,1-3H3/t32-/m0/s1 DNRWLLOQTTWJKS-YTTGMZPUSA-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 9.39 ALOGPS logs -7.59 ALOGPS logp 11.81 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(butanoyloxy)-2-(dodecanoyloxy)propyl hexadecanoate ChemAxon average_mass 582.907 ChemAxon mono_mass 582.485939845 ChemAxon smiles [H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC ChemAxon formula C35H66O6 ChemAxon inchi InChI=1S/C35H66O6/c1-4-7-9-11-13-15-16-17-18-20-21-23-25-28-34(37)40-31-32(30-39-33(36)27-6-3)41-35(38)29-26-24-22-19-14-12-10-8-5-2/h32H,4-31H2,1-3H3/t32-/m0/s1 ChemAxon inchikey DNRWLLOQTTWJKS-YTTGMZPUSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 167.67 ChemAxon polarizability 74.91 ChemAxon rotatable_bond_count 34 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 1320862 Specdb::MsMs 1320863 Specdb::MsMs 1320864 Specdb::MsMs 1435285 Specdb::MsMs 1435286 Specdb::MsMs 1435287 Milk Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330 FDB098165 Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. 11556330