1.0 2020-03-06 06:28:28 UTC 2020-04-22 17:26:28 UTC BMDB0078178 BMDB78178 TG(i-13:0/i-12:0/14:0) 1-isotridecanoyl-2-isododecanoyl-3-tetradecanoyl-glycerol TG(39:0) TAG(39:0) Tracylglycerol(39:0) Triacylglycerol 1-isotridecanoyl-2-isododecanoyl-3-myristoyl-glycerol Triglyceride Tracylglycerol(i-13:0/i-12:0/14:0) TG(i-13:0/i-12:0/14:0) TAG(i-13:0/i-12:0/14:0) (2R)-3-[(11-Methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl tetradecanoic acid C42H80O6 681.096 680.595490296 (2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl tetradecanoate (2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl tetradecanoate [H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C InChI=1S/C42H80O6/c1-6-7-8-9-10-11-12-13-16-22-27-32-40(43)46-35-39(48-42(45)34-29-24-19-18-21-26-31-38(4)5)36-47-41(44)33-28-23-17-14-15-20-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m1/s1 QXIVQJAAJNYEOX-LDLOPFEMSA-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 9.66 ALOGPS logs -7.79 ALOGPS logp 14.61 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl tetradecanoate ChemAxon average_mass 681.096 ChemAxon mono_mass 680.595490296 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C ChemAxon formula C42H80O6 ChemAxon inchi InChI=1S/C42H80O6/c1-6-7-8-9-10-11-12-13-16-22-27-32-40(43)46-35-39(48-42(45)34-29-24-19-18-21-26-31-38(4)5)36-47-41(44)33-28-23-17-14-15-20-25-30-37(2)3/h37-39H,6-36H2,1-5H3/t39-/m1/s1 ChemAxon inchikey QXIVQJAAJNYEOX-LDLOPFEMSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 199.78 ChemAxon polarizability 89.44 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 656626 Specdb::MsMs 656627 Specdb::MsMs 656628 Specdb::MsMs 2371959 Specdb::MsMs 2371960 Specdb::MsMs 2371961 Specdb::MsMs 2646510 Specdb::MsMs 2646511 Specdb::MsMs 2646512 Specdb::MsMs 2785498 Specdb::MsMs 2785499 Specdb::MsMs 2785500 Specdb::MsMs 2900979 Specdb::MsMs 2900980 Specdb::MsMs 2900981 Specdb::MsMs 2923900 Specdb::MsMs 2923901 Specdb::MsMs 2923902 Specdb::CMs 213710 FDB068574 74860771 131804958