1.0 2020-03-07 02:47:46 UTC 2020-04-22 17:39:00 UTC BMDB0080158 BMDB80158 TG(a-13:0/a-21:0/i-21:0)[rac] 1-anteisotridecanoyl-2-anteisoheneicosanoyl-3-isoheneicosanoyl-glycerol Triacylglycerol TG(a-13:0/a-21:0/i-21:0)[rac] TAG(a-13:0/a-21:0/i-21:0) TAG(55:0) Tracylglycerol(a-13:0/a-21:0/i-21:0) Triglyceride TG(a-13:0/a-21:0/i-21:0) TG(55:0) Tracylglycerol(55:0) C58H112O6 905.528 904.845891326 (2R)-1-[(10-methyldodecanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 18-methylicosanoate (2R)-1-[(10-methyldodecanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 18-methylicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC InChI=1S/C58H112O6/c1-7-53(5)45-39-33-27-23-19-15-12-13-17-21-25-29-37-43-49-58(61)64-55(51-63-57(60)48-42-36-31-30-34-40-46-54(6)8-2)50-62-56(59)47-41-35-28-24-20-16-11-9-10-14-18-22-26-32-38-44-52(3)4/h52-55H,7-51H2,1-6H3/t53?,54?,55-/m1/s1 CCZHBTXWUNSDEH-VHEZHSFGSA-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 -7.95 ALOGPS logp 21.56 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(10-methyldodecanoyl)oxy]-3-[(19-methylicosanoyl)oxy]propan-2-yl 18-methylicosanoate ChemAxon average_mass 905.528 ChemAxon mono_mass 904.845891326 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC ChemAxon formula C58H112O6 ChemAxon inchi InChI=1S/C58H112O6/c1-7-53(5)45-39-33-27-23-19-15-12-13-17-21-25-29-37-43-49-58(61)64-55(51-63-57(60)48-42-36-31-30-34-40-46-54(6)8-2)50-62-56(59)47-41-35-28-24-20-16-11-9-10-14-18-22-26-32-38-44-52(3)4/h52-55H,7-51H2,1-6H3/t53?,54?,55-/m1/s1 ChemAxon inchikey CCZHBTXWUNSDEH-VHEZHSFGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 273.34 ChemAxon polarizability 123.03 ChemAxon rotatable_bond_count 54 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 234158 Specdb::MsMs 677665 Specdb::MsMs 677666 Specdb::MsMs 677667 Specdb::MsMs 2473223 Specdb::MsMs 2473224 Specdb::MsMs 2473225 Specdb::MsMs 2483077 Specdb::MsMs 2483078 Specdb::MsMs 2483079 Specdb::MsMs 2489184 Specdb::MsMs 2489185 Specdb::MsMs 2489186 Specdb::MsMs 2803759 Specdb::MsMs 2803760 Specdb::MsMs 2803761 Specdb::MsMs 3084691 Specdb::MsMs 3084692 Specdb::MsMs 3084693 FDB070554 74862735 131806938