1.0 2018-06-25 21:54:38 UTC 2020-03-13 17:34:08 UTC BMDB0062154 BMDB62154 TG(6:0/8:0/14:0) TG(6:0/8:0/14:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). C31H58O6 526.799 526.423339588 (2S)-3-(hexanoyloxy)-2-(octanoyloxy)propyl tetradecanoate (2S)-3-(hexanoyloxy)-2-(octanoyloxy)propyl tetradecanoate [H][C@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC InChI=1S/C31H58O6/c1-4-7-10-12-13-14-15-16-17-19-21-24-30(33)36-27-28(26-35-29(32)23-20-9-6-3)37-31(34)25-22-18-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1 HMYXRAROFDYZSY-NDEPHWFRSA-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 8.49 ALOGPS logs -7.42 ALOGPS logp 10.03 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(hexanoyloxy)-2-(octanoyloxy)propyl tetradecanoate ChemAxon average_mass 526.799 ChemAxon mono_mass 526.423339588 ChemAxon smiles [H][C@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC ChemAxon formula C31H58O6 ChemAxon inchi InChI=1S/C31H58O6/c1-4-7-10-12-13-14-15-16-17-19-21-24-30(33)36-27-28(26-35-29(32)23-20-9-6-3)37-31(34)25-22-18-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1 ChemAxon inchikey HMYXRAROFDYZSY-NDEPHWFRSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 149.27 ChemAxon polarizability 66.56 ChemAxon rotatable_bond_count 30 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 1230889 Specdb::MsMs 1230890 Specdb::MsMs 1230891 Specdb::MsMs 1346434 Specdb::MsMs 1346435 Specdb::MsMs 1346436 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 FDB098157 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