1.0 2020-03-07 06:10:01 UTC 2020-04-22 17:53:38 UTC BMDB0082484 BMDB82484 TG(a-15:0/i-12:0/a-13:0)[rac] 1-anteisopentadecanoyl-2-isododecanoyl-3-anteisotridecanoyl-glycerol Tracylglycerol(a-15:0/i-12:0/a-13:0) Triacylglycerol TG(a-15:0/i-12:0/a-13:0) Triglyceride TG(a-15:0/i-12:0/a-13:0)[rac] TAG(a-15:0/i-12:0/a-13:0) TG(40:0) TAG(40:0) Tracylglycerol(40:0) C43H82O6 695.123 694.61114036 (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 12-methyltetradecanoate (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 12-methyltetradecanoate [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C InChI=1S/C43H82O6/c1-7-38(5)30-24-18-11-9-10-12-20-26-32-41(44)47-35-40(49-43(46)34-28-22-15-13-17-23-29-37(3)4)36-48-42(45)33-27-21-16-14-19-25-31-39(6)8-2/h37-40H,7-36H2,1-6H3/t38?,39?,40-/m0/s1 KXGVESJGMHTCDF-FFXSEXPZSA-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 9.76 ALOGPS logs -7.86 ALOGPS logp 14.89 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 12-methyltetradecanoate ChemAxon average_mass 695.123 ChemAxon mono_mass 694.61114036 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C ChemAxon formula C43H82O6 ChemAxon inchi InChI=1S/C43H82O6/c1-7-38(5)30-24-18-11-9-10-12-20-26-32-41(44)47-35-40(49-43(46)34-28-22-15-13-17-23-29-37(3)4)36-48-42(45)33-27-21-16-14-19-25-31-39(6)8-2/h37-40H,7-36H2,1-6H3/t38?,39?,40-/m0/s1 ChemAxon inchikey KXGVESJGMHTCDF-FFXSEXPZSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 204.33 ChemAxon polarizability 90.88 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::CMs 198881 Specdb::MsMs 562963 Specdb::MsMs 562964 Specdb::MsMs 562965 Specdb::MsMs 2375132 Specdb::MsMs 2375133 Specdb::MsMs 2375134 Specdb::MsMs 2561019 Specdb::MsMs 2561020 Specdb::MsMs 2561021 Specdb::MsMs 2658133 Specdb::MsMs 2658134 Specdb::MsMs 2658135 Specdb::MsMs 3117284 Specdb::MsMs 3117285 Specdb::MsMs 3117286 Specdb::MsMs 3117554 Specdb::MsMs 3117555 Specdb::MsMs 3117556 FDB072881 74865056 131809258