1.0 2020-03-04 22:22:29 UTC 2020-04-22 16:43:09 UTC BMDB0071375 BMDB71375 TG(i-22:0/18:0/21:0) 1-isodocosanoyl-2-stearoyl-3-heneicosyloyl-glycerol TG(i-22:0/18:0/21:0) TG(61:0) Tag(i-22:0/18:0/21:0) Tag(61:0) Triacylglycerol(i-22:0/18:0/21:0) Triacylglycerol(61:0) Triacylglycerol Triglyceride 1-isodocosanoyl-2-octadecanoyl-3-heneicosyloyl-glycerol Tracylglycerol(i-22:0/18:0/21:0) Tracylglycerol(61:0) C64H124O6 989.69 988.939791713 (2R)-3-(henicosanoyloxy)-2-(octadecanoyloxy)propyl 20-methylhenicosanoate (2R)-3-(henicosanoyloxy)-2-(octadecanoyloxy)propyl 20-methylhenicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C64H124O6/c1-5-7-9-11-13-15-17-19-21-22-23-28-31-35-39-43-47-51-55-62(65)68-58-61(70-64(67)57-53-49-45-41-37-33-26-20-18-16-14-12-10-8-6-2)59-69-63(66)56-52-48-44-40-36-32-29-25-24-27-30-34-38-42-46-50-54-60(3)4/h60-61H,5-59H2,1-4H3/t61-/m1/s1 XFVRUILFHSEZPY-QRXDBQBNSA-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 10.56 ALOGPS logs -7.94 ALOGPS logp 24.55 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(henicosanoyloxy)-2-(octadecanoyloxy)propyl 20-methylhenicosanoate ChemAxon average_mass 989.69 ChemAxon mono_mass 988.939791713 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C64H124O6 ChemAxon inchi InChI=1S/C64H124O6/c1-5-7-9-11-13-15-17-19-21-22-23-28-31-35-39-43-47-51-55-62(65)68-58-61(70-64(67)57-53-49-45-41-37-33-26-20-18-16-14-12-10-8-6-2)59-69-63(66)56-52-48-44-40-36-32-29-25-24-27-30-34-38-42-46-50-54-60(3)4/h60-61H,5-59H2,1-4H3/t61-/m1/s1 ChemAxon inchikey XFVRUILFHSEZPY-QRXDBQBNSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 301.05 ChemAxon polarizability 136.9 ChemAxon rotatable_bond_count 62 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 231130 Specdb::MsMs 598612 Specdb::MsMs 598613 Specdb::MsMs 598614 Specdb::MsMs 2402390 Specdb::MsMs 2402391 Specdb::MsMs 2402392 Specdb::MsMs 2532633 Specdb::MsMs 2532634 Specdb::MsMs 2532635 Specdb::MsMs 2565147 Specdb::MsMs 2565148 Specdb::MsMs 2565149 Specdb::MsMs 2779771 Specdb::MsMs 2779772 Specdb::MsMs 2779773 Specdb::MsMs 3011274 Specdb::MsMs 3011275 Specdb::MsMs 3011276 131773984 FDB040008