1.0 2020-03-04 22:36:35 UTC 2020-04-22 16:44:34 UTC BMDB0071600 BMDB71600 TG(i-22:0/18:0/16:0) 1-isodocosanoyl-2-stearoyl-3-palmitoyl-glycerol TG(i-22:0/18:0/16:0) TG(56:0) Tag(i-22:0/18:0/16:0) Tag(56:0) Triacylglycerol(i-22:0/18:0/16:0) Triacylglycerol(56:0) Triacylglycerol Triglyceride 1-isodocosanoyl-2-octadecanoyl-3-hexadecanoyl-glycerol Tracylglycerol(56:0) Tracylglycerol(i-22:0/18:0/16:0) C59H114O6 919.555 918.861541391 (2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl 20-methylhenicosanoate (2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl 20-methylhenicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-22-28-32-36-40-44-48-52-59(62)65-56(53-63-57(60)50-46-42-38-34-30-25-18-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-31-27-24-21-20-23-26-29-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1 VQSQTGKLNHOFMY-LXXIDKMWSA-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 -7.92 ALOGPS logp 22.32 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl 20-methylhenicosanoate ChemAxon average_mass 919.555 ChemAxon mono_mass 918.861541391 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C59H114O6 ChemAxon inchi InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-22-28-32-36-40-44-48-52-59(62)65-56(53-63-57(60)50-46-42-38-34-30-25-18-16-14-12-10-8-6-2)54-64-58(61)51-47-43-39-35-31-27-24-21-20-23-26-29-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m1/s1 ChemAxon inchikey VQSQTGKLNHOFMY-LXXIDKMWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 278.05 ChemAxon polarizability 126.12 ChemAxon rotatable_bond_count 57 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 212270 Specdb::MsMs 608875 Specdb::MsMs 608876 Specdb::MsMs 608877 Specdb::MsMs 940126 Specdb::MsMs 940127 Specdb::MsMs 940128 Specdb::MsMs 2551049 Specdb::MsMs 2551050 Specdb::MsMs 2551051 Specdb::MsMs 2626676 Specdb::MsMs 2626677 Specdb::MsMs 2626678 Specdb::MsMs 2765759 Specdb::MsMs 2765760 Specdb::MsMs 2765761 Specdb::MsMs 3057257 Specdb::MsMs 3057258 Specdb::MsMs 3057259 Specdb::MsMs 3113570 Specdb::MsMs 3113571 Specdb::MsMs 3113572 FDB040232 131775578