1.0 2020-03-06 05:15:30 UTC 2020-04-22 17:19:18 UTC BMDB0077044 BMDB77044 TG(i-12:0/a-17:0/13:0)[rac] 1-isododecanoyl-2-anteisoheptadecanoyl-3-animal fats-glycerol Tracylglycerol(42:0) Tracylglycerol(i-12:0/a-17:0/13:0) Triacylglycerol Triglyceride TG(i-12:0/a-17:0/13:0) TAG(i-12:0/a-17:0/13:0) TAG(42:0) TG(i-12:0/a-17:0/13:0)[rac] 1-isododecanoyl-2-anteisoheptadecanoyl-3-tridecyloyl-glycerol TG(42:0) (2R)-1-[(10-Methylundecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 14-methylhexadecanoic acid C45H86O6 723.177 722.642440489 (2R)-1-[(10-methylundecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 14-methylhexadecanoate (2R)-1-[(10-methylundecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 14-methylhexadecanoate [H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC InChI=1S/C45H86O6/c1-6-8-9-10-11-12-16-19-25-30-35-43(46)49-38-42(39-50-44(47)36-31-26-22-21-23-28-33-40(3)4)51-45(48)37-32-27-20-17-14-13-15-18-24-29-34-41(5)7-2/h40-42H,6-39H2,1-5H3/t41?,42-/m1/s1 KANAVFWOQBIFCK-FBUHDGFBSA-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 9.97 ALOGPS logs -7.78 ALOGPS logp 15.94 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(10-methylundecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 14-methylhexadecanoate ChemAxon average_mass 723.177 ChemAxon mono_mass 722.642440489 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC ChemAxon formula C45H86O6 ChemAxon inchi InChI=1S/C45H86O6/c1-6-8-9-10-11-12-16-19-25-30-35-43(46)49-38-42(39-50-44(47)36-31-26-22-21-23-28-33-40(3)4)51-45(48)37-32-27-20-17-14-13-15-18-24-29-34-41(5)7-2/h40-42H,6-39H2,1-5H3/t41?,42-/m1/s1 ChemAxon inchikey KANAVFWOQBIFCK-FBUHDGFBSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 213.58 ChemAxon polarizability 95.6 ChemAxon rotatable_bond_count 42 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 684019 Specdb::MsMs 684020 Specdb::MsMs 684021 Specdb::MsMs 2419368 Specdb::MsMs 2419369 Specdb::MsMs 2419370 Specdb::MsMs 2712821 Specdb::MsMs 2712822 Specdb::MsMs 2712823 Specdb::MsMs 2947824 Specdb::MsMs 2947825 Specdb::MsMs 2947826 Specdb::MsMs 2965641 Specdb::MsMs 2965642 Specdb::MsMs 2965643 Specdb::MsMs 3026541 Specdb::MsMs 3026542 Specdb::MsMs 3026543 FDB067440 74859637 131803827