1.0 2020-03-06 04:38:55 UTC 2020-04-22 17:15:45 UTC BMDB0076485 BMDB76485 TG(12:0/a-13:0/i-14:0)[rac] 1-Dodecanoyl-2-anteisotridecanoyl-3-isotetradecanoyl-glycerol TG(39:0) Tracylglycerol(12:0/a-13:0/i-14:0) TAG(39:0) Tracylglycerol(39:0) Triacylglycerol Triglyceride TG(12:0/a-13:0/i-14:0) TAG(12:0/a-13:0/i-14:0) (2S)-3-(Dodecanoyloxy)-2-[(10-methyldodecanoyl)oxy]propyl 12-methyltridecanoic acid TG(12:0/a-13:0/i-14:0)[rac] C42H80O6 681.096 680.595490296 (2S)-3-(dodecanoyloxy)-2-[(10-methyldodecanoyl)oxy]propyl 12-methyltridecanoate (2S)-3-(dodecanoyloxy)-2-[(10-methyldodecanoyl)oxy]propyl 12-methyltridecanoate [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC InChI=1S/C42H80O6/c1-6-8-9-10-11-12-16-22-27-32-40(43)46-35-39(48-42(45)34-29-24-19-18-21-26-31-38(5)7-2)36-47-41(44)33-28-23-17-14-13-15-20-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m0/s1 DJBLAJNPCIEOKT-RVFUZGKFSA-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 9.75 ALOGPS logs -7.79 ALOGPS logp 14.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(dodecanoyloxy)-2-[(10-methyldodecanoyl)oxy]propyl 12-methyltridecanoate ChemAxon average_mass 681.096 ChemAxon mono_mass 680.595490296 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC ChemAxon formula C42H80O6 ChemAxon inchi InChI=1S/C42H80O6/c1-6-8-9-10-11-12-16-22-27-32-40(43)46-35-39(48-42(45)34-29-24-19-18-21-26-31-38(5)7-2)36-47-41(44)33-28-23-17-14-13-15-20-25-30-37(3)4/h37-39H,6-36H2,1-5H3/t38?,39-/m0/s1 ChemAxon inchikey DJBLAJNPCIEOKT-RVFUZGKFSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 199.78 ChemAxon polarizability 89.31 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 589522 Specdb::MsMs 589523 Specdb::MsMs 589524 Specdb::MsMs 2627135 Specdb::MsMs 2627136 Specdb::MsMs 2627137 Specdb::MsMs 2704952 Specdb::MsMs 2704953 Specdb::MsMs 2704954 Specdb::MsMs 2727718 Specdb::MsMs 2727719 Specdb::MsMs 2727720 Specdb::MsMs 2740138 Specdb::MsMs 2740139 Specdb::MsMs 2740140 Specdb::MsMs 2939297 Specdb::MsMs 2939298 Specdb::MsMs 2939299 74859076 131803267 FDB066877