1.0 2020-03-07 03:06:45 UTC 2020-04-22 17:42:24 UTC BMDB0080698 BMDB80698 TG(i-14:0/12:0/i-13:0) 1-isotetradecanoyl-2-dodecanoyl-3-isotridecanoyl-glycerol TG(39:0) TAG(i-14:0/12:0/i-13:0) Tracylglycerol(39:0) Triacylglycerol TAG(39:0) Triglyceride Tracylglycerol(i-14:0/12:0/i-13:0) TG(i-14:0/12:0/i-13:0) C42H80O6 681.096 680.595490296 (2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 12-methyltridecanoate (2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 12-methyltridecanoate [H][C@](COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC InChI=1S/C42H80O6/c1-6-7-8-9-10-11-18-24-29-34-42(45)48-39(36-47-41(44)33-28-23-19-14-16-21-26-31-38(4)5)35-46-40(43)32-27-22-17-13-12-15-20-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m0/s1 QZKIQRUIMPTEIP-KDXMTYKHSA-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 9.64 ALOGPS logs -7.78 ALOGPS logp 14.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-(dodecanoyloxy)-3-[(11-methyldodecanoyl)oxy]propyl 12-methyltridecanoate ChemAxon average_mass 681.096 ChemAxon mono_mass 680.595490296 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC ChemAxon formula C42H80O6 ChemAxon inchi InChI=1S/C42H80O6/c1-6-7-8-9-10-11-18-24-29-34-42(45)48-39(36-47-41(44)33-28-23-19-14-16-21-26-31-38(4)5)35-46-40(43)32-27-22-17-13-12-15-20-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m0/s1 ChemAxon inchikey QZKIQRUIMPTEIP-KDXMTYKHSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 199.78 ChemAxon polarizability 89.36 ChemAxon rotatable_bond_count 39 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 650146 Specdb::MsMs 650147 Specdb::MsMs 650148 Specdb::MsMs 2416048 Specdb::MsMs 2416049 Specdb::MsMs 2416050 Specdb::MsMs 2546547 Specdb::MsMs 2546548 Specdb::MsMs 2546549 Specdb::MsMs 2566925 Specdb::MsMs 2566926 Specdb::MsMs 2566927 Specdb::MsMs 2687156 Specdb::MsMs 2687157 Specdb::MsMs 2687158 Specdb::MsMs 2774291 Specdb::MsMs 2774292 Specdb::MsMs 2774293 FDB071094 74863268 131807475