1.0 2020-03-05 23:10:47 UTC 2020-04-22 16:59:41 UTC BMDB0073988 BMDB73988 TG(a-25:0/18:0/a-13:0)[rac] 1-anteisopentacosanoyl-2-stearoyl-3-anteisotridecanoyl-glycerol TG(a-25:0/18:0/a-13:0) TG(56:0) Tag(a-25:0/18:0/a-13:0) Tag(56:0) Triacylglycerol(a-25:0/18:0/a-13:0) Triacylglycerol(56:0) Triacylglycerol Triglyceride 1-anteisopentacosanoyl-2-octadecanoyl-3-anteisotridecanoyl-glycerol Tracylglycerol(56:0) TG(a-25:0/18:0/a-13:0)[rac] Tracylglycerol(a-25:0/18:0/a-13:0) C59H114O6 919.555 918.861541391 (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octadecanoyloxy)propyl 22-methyltetracosanoate (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octadecanoyloxy)propyl 22-methyltetracosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C59H114O6/c1-6-9-10-11-12-13-14-15-20-25-28-31-34-41-46-51-59(62)65-56(53-64-58(61)50-45-40-36-35-38-43-48-55(5)8-3)52-63-57(60)49-44-39-33-30-27-24-22-19-17-16-18-21-23-26-29-32-37-42-47-54(4)7-2/h54-56H,6-53H2,1-5H3/t54?,55?,56-/m0/s1 XZHOMMUZZSRZES-GOUNWNKQSA-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 10.61 ALOGPS logs -7.93 ALOGPS logp 22.17 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(10-methyldodecanoyl)oxy]-2-(octadecanoyloxy)propyl 22-methyltetracosanoate ChemAxon average_mass 919.555 ChemAxon mono_mass 918.861541391 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C59H114O6 ChemAxon inchi InChI=1S/C59H114O6/c1-6-9-10-11-12-13-14-15-20-25-28-31-34-41-46-51-59(62)65-56(53-64-58(61)50-45-40-36-35-38-43-48-55(5)8-3)52-63-57(60)49-44-39-33-30-27-24-22-19-17-16-18-21-23-26-29-32-37-42-47-54(4)7-2/h54-56H,6-53H2,1-5H3/t54?,55?,56-/m0/s1 ChemAxon inchikey XZHOMMUZZSRZES-GOUNWNKQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 277.99 ChemAxon polarizability 125.61 ChemAxon rotatable_bond_count 56 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 637687 Specdb::MsMs 637688 Specdb::MsMs 637689 Specdb::MsMs 2462515 Specdb::MsMs 2462516 Specdb::MsMs 2462517 Specdb::MsMs 2675506 Specdb::MsMs 2675507 Specdb::MsMs 2675508 Specdb::MsMs 2715376 Specdb::MsMs 2715377 Specdb::MsMs 2715378 Specdb::MsMs 2891916 Specdb::MsMs 2891917 Specdb::MsMs 2891918 Specdb::MsMs 2966571 Specdb::MsMs 2966572 Specdb::MsMs 2966573 131777530 FDB042612