1.0 2020-03-04 19:30:00 UTC 2020-04-22 16:21:35 UTC BMDB0067977 BMDB67977 TG(i-21:0/i-13:0/16:0) 1-isoheneicosanoyl-2-isotridecanoyl-3-palmitoyl-glycerol TG(i-21:0/i-13:0/16:0) TG(50:0) Tag(i-21:0/i-13:0/16:0) Tag(50:0) Triacylglycerol(i-21:0/i-13:0/16:0) Triacylglycerol(50:0) Triacylglycerol Triglyceride 1-isoheneicosanoyl-2-isotridecanoyl-3-hexadecanoyl-glycerol Tracylglycerol(i-21:0/i-13:0/16:0) Tracylglycerol(50:0) C53H102O6 835.393 834.767641004 (2R)-3-(hexadecanoyloxy)-2-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate (2R)-3-(hexadecanoyloxy)-2-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C InChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-16-20-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-21-18-15-13-14-17-19-22-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1 BGUOBQHETLCAAT-VCZQVZGSSA-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 10.36 ALOGPS logs -7.89 ALOGPS logp 19.5 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(hexadecanoyloxy)-2-[(11-methyldodecanoyl)oxy]propyl 19-methylicosanoate ChemAxon average_mass 835.393 ChemAxon mono_mass 834.767641004 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C ChemAxon formula C53H102O6 ChemAxon inchi InChI=1S/C53H102O6/c1-6-7-8-9-10-11-12-16-20-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-21-18-15-13-14-17-19-22-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1 ChemAxon inchikey BGUOBQHETLCAAT-VCZQVZGSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 250.39 ChemAxon polarizability 113.07 ChemAxon rotatable_bond_count 50 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 195248 Specdb::MsMs 579490 Specdb::MsMs 579491 Specdb::MsMs 579492 Specdb::MsMs 928264 Specdb::MsMs 928265 Specdb::MsMs 928266 Specdb::MsMs 2324614 Specdb::MsMs 2324615 Specdb::MsMs 2324616 Specdb::MsMs 2332880 Specdb::MsMs 2332881 Specdb::MsMs 2332882 Specdb::MsMs 2633180 Specdb::MsMs 2633181 Specdb::MsMs 2633182 Specdb::MsMs 2696064 Specdb::MsMs 2696065 Specdb::MsMs 2696066 Specdb::MsMs 2962482 Specdb::MsMs 2962483 Specdb::MsMs 2962484 FDB036627 131772218