1.0 2020-03-06 04:30:18 UTC 2020-04-22 17:14:56 UTC BMDB0076356 BMDB76356 TG(i-12:0/12:0/i-14:0) 1-Isododecanoyl-2-dodecanoyl-3-isotetradecanoyl-glycerol Triacylglycerol Tracylglycerol(38:0) TG(38:0) Triglyceride Tracylglycerol(i-12:0/12:0/i-14:0) TAG(38:0) TAG(i-12:0/12:0/i-14:0) (2R)-2-(Dodecanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 12-methyltridecanoic acid TG(i-12:0/12:0/i-14:0) C41H78O6 667.069 666.579840232 (2R)-2-(dodecanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 12-methyltridecanoate (2R)-2-(dodecanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 12-methyltridecanoate [H][C@@](COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC InChI=1S/C41H78O6/c1-6-7-8-9-10-11-16-23-28-33-41(44)47-38(35-46-40(43)32-27-22-18-17-20-25-30-37(4)5)34-45-39(42)31-26-21-15-13-12-14-19-24-29-36(2)3/h36-38H,6-35H2,1-5H3/t38-/m1/s1 AKEAPBJPVAMGAQ-KXQOOQHDSA-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 9.51 ALOGPS logs -7.75 ALOGPS logp 14.16 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-(dodecanoyloxy)-3-[(10-methylundecanoyl)oxy]propyl 12-methyltridecanoate ChemAxon average_mass 667.069 ChemAxon mono_mass 666.579840232 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC ChemAxon formula C41H78O6 ChemAxon inchi InChI=1S/C41H78O6/c1-6-7-8-9-10-11-16-23-28-33-41(44)47-38(35-46-40(43)32-27-22-18-17-20-25-30-37(4)5)34-45-39(42)31-26-21-15-13-12-14-19-24-29-36(2)3/h36-38H,6-35H2,1-5H3/t38-/m1/s1 ChemAxon inchikey AKEAPBJPVAMGAQ-KXQOOQHDSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 195.18 ChemAxon polarizability 87.21 ChemAxon rotatable_bond_count 38 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 678217 Specdb::MsMs 678218 Specdb::MsMs 678219 Specdb::MsMs 2569115 Specdb::MsMs 2569116 Specdb::MsMs 2569117 Specdb::MsMs 2640961 Specdb::MsMs 2640962 Specdb::MsMs 2640963 Specdb::MsMs 2741038 Specdb::MsMs 2741039 Specdb::MsMs 2741040 Specdb::MsMs 2938470 Specdb::MsMs 2938471 Specdb::MsMs 2938472 Specdb::MsMs 3093955 Specdb::MsMs 3093956 Specdb::MsMs 3093957 74858946 131803139 FDB066747