1.0 2020-03-07 02:42:21 UTC 2020-04-22 17:37:29 UTC BMDB0079919 BMDB79919 TG(a-13:0/i-20:0/a-21:0)[rac] 1-anteisotridecanoyl-2-isoeicosanoyl-3-anteisoheneicosanoyl-glycerol TAG(a-13:0/i-20:0/a-21:0) Triacylglycerol TG(54:0) TG(a-13:0/i-20:0/a-21:0) Triglyceride Tracylglycerol(a-13:0/i-20:0/a-21:0) Tracylglycerol(54:0) TAG(54:0) TG(a-13:0/i-20:0/a-21:0)[rac] C57H110O6 891.501 890.830241262 (2R)-3-[(10-methyldodecanoyl)oxy]-2-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate (2R)-3-[(10-methyldodecanoyl)oxy]-2-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C57H110O6/c1-7-52(5)44-38-32-26-22-18-14-10-12-15-19-23-27-34-40-46-55(58)61-49-54(50-62-56(59)47-41-35-30-29-33-39-45-53(6)8-2)63-57(60)48-42-36-28-24-20-16-11-9-13-17-21-25-31-37-43-51(3)4/h51-54H,7-50H2,1-6H3/t52?,53?,54-/m1/s1 KDNWNHGJZFVKOW-ZGQYQFAGSA-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 10.46 ALOGPS logs -7.95 ALOGPS logp 21.12 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(10-methyldodecanoyl)oxy]-2-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate ChemAxon average_mass 891.501 ChemAxon mono_mass 890.830241262 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C ChemAxon formula C57H110O6 ChemAxon inchi InChI=1S/C57H110O6/c1-7-52(5)44-38-32-26-22-18-14-10-12-15-19-23-27-34-40-46-55(58)61-49-54(50-62-56(59)47-41-35-30-29-33-39-45-53(6)8-2)63-57(60)48-42-36-28-24-20-16-11-9-13-17-21-25-31-37-43-51(3)4/h51-54H,7-50H2,1-6H3/t52?,53?,54-/m1/s1 ChemAxon inchikey KDNWNHGJZFVKOW-ZGQYQFAGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 268.74 ChemAxon polarizability 120.84 ChemAxon rotatable_bond_count 53 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 230640 Specdb::MsMs 680839 Specdb::MsMs 680840 Specdb::MsMs 680841 Specdb::MsMs 2352742 Specdb::MsMs 2352743 Specdb::MsMs 2352744 Specdb::MsMs 2404511 Specdb::MsMs 2404512 Specdb::MsMs 2404513 Specdb::MsMs 2671239 Specdb::MsMs 2671240 Specdb::MsMs 2671241 Specdb::MsMs 2990627 Specdb::MsMs 2990628 Specdb::MsMs 2990629 Specdb::MsMs 3011046 Specdb::MsMs 3011047 Specdb::MsMs 3011048 FDB070315 74862498 131806699