1.0 2020-03-07 15:42:13 UTC 2020-04-22 18:48:22 UTC BMDB0091144 BMDB91144 TG(i-19:0/12:0/22:0) 1-isononadecanoyl-2-dodecanoyl-3-docosanoyl-glycerol Triacylglycerol 1-isononadecanoyl-2-dodecanoyl-3-behenoyl-glycerol TG(53:0) TG(i-19:0/12:0/22:0) Triglyceride TAG(i-19:0/12:0/22:0) TAG(53:0) Tracylglycerol(53:0) Tracylglycerol(i-19:0/12:0/22:0) (2R)-2-(Dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl docosanoic acid C56H108O6 877.474 876.814591198 (2R)-2-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl docosanoate (2R)-2-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl docosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC InChI=1S/C56H108O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-25-28-32-35-39-43-47-54(57)60-50-53(62-56(59)49-45-41-37-30-14-12-10-8-6-2)51-61-55(58)48-44-40-36-33-29-26-23-24-27-31-34-38-42-46-52(3)4/h52-53H,5-51H2,1-4H3/t53-/m1/s1 HITQGPVCTYWLSG-IONAWPRUSA-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 10.57 ALOGPS logs -7.90 ALOGPS logp 20.99 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl docosanoate ChemAxon average_mass 877.474 ChemAxon mono_mass 876.814591198 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC ChemAxon formula C56H108O6 ChemAxon inchi InChI=1S/C56H108O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-25-28-32-35-39-43-47-54(57)60-50-53(62-56(59)49-45-41-37-30-14-12-10-8-6-2)51-61-55(58)48-44-40-36-33-29-26-23-24-27-31-34-38-42-46-52(3)4/h52-53H,5-51H2,1-4H3/t53-/m1/s1 ChemAxon inchikey HITQGPVCTYWLSG-IONAWPRUSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.24 ChemAxon polarizability 119.89 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::MsMs 574762 Specdb::MsMs 574763 Specdb::MsMs 574764 Specdb::MsMs 2431963 Specdb::MsMs 2431964 Specdb::MsMs 2431965 Specdb::MsMs 2503364 Specdb::MsMs 2503365 Specdb::MsMs 2503366 Specdb::MsMs 2542502 Specdb::MsMs 2542503 Specdb::MsMs 2542504 Specdb::MsMs 2748340 Specdb::MsMs 2748341 Specdb::MsMs 2748342 Specdb::MsMs 2964309 Specdb::MsMs 2964310 Specdb::MsMs 2964311 FDB081583 74873644 131817818