1.0 2020-03-04 19:34:24 UTC 2020-04-22 16:23:07 UTC BMDB0068220 BMDB68220 TG(i-21:0/i-12:0/22:0) 1-isoheneicosanoyl-2-isododecanoyl-3-behenoyl-glycerol TG(i-21:0/i-12:0/22:0) TG(55:0) Tag(i-21:0/i-12:0/22:0) Tag(55:0) Triacylglycerol(i-21:0/i-12:0/22:0) Triacylglycerol(55:0) Triacylglycerol Triglyceride 1-isoheneicosanoyl-2-isododecanoyl-3-docosanoyl-glycerol Tracylglycerol(55:0) Tracylglycerol(i-21:0/i-12:0/22:0) C58H112O6 905.528 904.845891326 (2R)-3-[(19-methylicosanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl docosanoate (2R)-3-[(19-methylicosanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl docosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C InChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-38-43-48-56(59)62-51-55(64-58(61)50-45-40-35-34-37-42-47-54(4)5)52-63-57(60)49-44-39-33-30-27-24-21-18-19-22-25-28-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1 UAQBYXDZDLENJU-KZRJWCEASA-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 10.49 ALOGPS logs -7.92 ALOGPS logp 21.72 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(19-methylicosanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl docosanoate ChemAxon average_mass 905.528 ChemAxon mono_mass 904.845891326 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C ChemAxon formula C58H112O6 ChemAxon inchi InChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-38-43-48-56(59)62-51-55(64-58(61)50-45-40-35-34-37-42-47-54(4)5)52-63-57(60)49-44-39-33-30-27-24-21-18-19-22-25-28-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1 ChemAxon inchikey UAQBYXDZDLENJU-KZRJWCEASA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 273.39 ChemAxon polarizability 124.06 ChemAxon rotatable_bond_count 55 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 230912 Specdb::MsMs 574357 Specdb::MsMs 574358 Specdb::MsMs 574359 Specdb::MsMs 926260 Specdb::MsMs 926261 Specdb::MsMs 926262 Specdb::MsMs 2398197 Specdb::MsMs 2398198 Specdb::MsMs 2398199 Specdb::MsMs 2679601 Specdb::MsMs 2679602 Specdb::MsMs 2679603 Specdb::MsMs 2826253 Specdb::MsMs 2826254 Specdb::MsMs 2826255 Specdb::MsMs 2928439 Specdb::MsMs 2928440 Specdb::MsMs 2928441 Specdb::MsMs 3026241 Specdb::MsMs 3026242 Specdb::MsMs 3026243 FDB036870 131772446