1.0 2020-03-04 22:13:05 UTC 2020-04-22 16:42:11 UTC BMDB0071223 BMDB71223 TG(i-22:0/8:0/21:0) 1-isodocosanoyl-2-capryloyl-3-heneicosyloyl-glycerol TG(i-22:0/8:0/21:0) TG(51:0) Tag(i-22:0/8:0/21:0) Tag(51:0) Triacylglycerol(i-22:0/8:0/21:0) Triacylglycerol(51:0) Triacylglycerol Triglyceride Tracylglycerol(51:0) Tracylglycerol(i-22:0/8:0/21:0) 1-isodocosanoyl-2-octanoyl-3-heneicosyloyl-glycerol C54H104O6 849.42 848.783291069 (2R)-3-(henicosanoyloxy)-2-(octanoyloxy)propyl 20-methylhenicosanoate (2R)-3-(henicosanoyloxy)-2-(octanoyloxy)propyl 20-methylhenicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC InChI=1S/C54H104O6/c1-5-7-9-11-12-13-14-15-16-17-18-22-25-28-31-34-38-41-45-52(55)58-48-51(60-54(57)47-43-36-10-8-6-2)49-59-53(56)46-42-39-35-32-29-26-23-20-19-21-24-27-30-33-37-40-44-50(3)4/h50-51H,5-49H2,1-4H3/t51-/m1/s1 RQMPPKBNJSLTLK-NLXJDERGSA-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 10.58 ALOGPS logs -7.89 ALOGPS logp 20.1 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(henicosanoyloxy)-2-(octanoyloxy)propyl 20-methylhenicosanoate ChemAxon average_mass 849.42 ChemAxon mono_mass 848.783291069 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC ChemAxon formula C54H104O6 ChemAxon inchi InChI=1S/C54H104O6/c1-5-7-9-11-12-13-14-15-16-17-18-22-25-28-31-34-38-41-45-52(55)58-48-51(60-54(57)47-43-36-10-8-6-2)49-59-53(56)46-42-39-35-32-29-26-23-20-19-21-24-27-30-33-37-40-44-50(3)4/h50-51H,5-49H2,1-4H3/t51-/m1/s1 ChemAxon inchikey RQMPPKBNJSLTLK-NLXJDERGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 255.04 ChemAxon polarizability 115.81 ChemAxon rotatable_bond_count 52 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 236806 Specdb::MsMs 569122 Specdb::MsMs 569123 Specdb::MsMs 569124 Specdb::MsMs 2367343 Specdb::MsMs 2367344 Specdb::MsMs 2367345 Specdb::MsMs 2419284 Specdb::MsMs 2419285 Specdb::MsMs 2419286 Specdb::MsMs 2465583 Specdb::MsMs 2465584 Specdb::MsMs 2465585 Specdb::MsMs 2598673 Specdb::MsMs 2598674 Specdb::MsMs 2598675 Specdb::MsMs 2947734 Specdb::MsMs 2947735 Specdb::MsMs 2947736 FDB039857