1.0 2020-03-04 23:12:17 UTC 2020-04-22 16:47:26 UTC BMDB0072051 BMDB72051 TG(i-22:0/19:0/18:0) 1-isodocosanoyl-2-nonadecyloyl-3-stearoyl-glycerol TG(i-22:0/19:0/18:0) TG(59:0) Tag(i-22:0/19:0/18:0) Tag(59:0) Triacylglycerol(i-22:0/19:0/18:0) Triacylglycerol(59:0) Triacylglycerol Triglyceride 1-isodocosanoyl-2-nonadecanoyl-3-octadecanoyl-glycerol Tracylglycerol(i-22:0/19:0/18:0) 1-isodocosanoyl-2-nonadecanoyl-3-stearoyl-glycerol Tracylglycerol(59:0) C62H120O6 961.636 960.908491584 (2R)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl 20-methylhenicosanoate (2R)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl 20-methylhenicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC InChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-19-21-26-31-35-39-43-47-51-55-62(65)68-59(56-66-60(63)53-49-45-41-37-33-29-24-20-18-16-14-12-10-8-6-2)57-67-61(64)54-50-46-42-38-34-30-27-23-22-25-28-32-36-40-44-48-52-58(3)4/h58-59H,5-57H2,1-4H3/t59-/m1/s1 WJZXQOGJNMJJHK-OBEXFZABSA-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 -7.93 ALOGPS logp 23.66 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl 20-methylhenicosanoate ChemAxon average_mass 961.636 ChemAxon mono_mass 960.908491584 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC ChemAxon formula C62H120O6 ChemAxon inchi InChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-19-21-26-31-35-39-43-47-51-55-62(65)68-59(56-66-60(63)53-49-45-41-37-33-29-24-20-18-16-14-12-10-8-6-2)57-67-61(64)54-50-46-42-38-34-30-27-23-22-25-28-32-36-40-44-48-52-58(3)4/h58-59H,5-57H2,1-4H3/t59-/m1/s1 ChemAxon inchikey WJZXQOGJNMJJHK-OBEXFZABSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 291.85 ChemAxon polarizability 132.57 ChemAxon rotatable_bond_count 60 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 627811 Specdb::MsMs 627812 Specdb::MsMs 627813 Specdb::MsMs 947779 Specdb::MsMs 947780 Specdb::MsMs 947781 Specdb::MsMs 2266557 Specdb::MsMs 2266558 Specdb::MsMs 2266559 Specdb::MsMs 2506601 Specdb::MsMs 2506602 Specdb::MsMs 2506603 Specdb::MsMs 2820261 Specdb::MsMs 2820262 Specdb::MsMs 2820263 Specdb::MsMs 2917676 Specdb::MsMs 2917677 Specdb::MsMs 2917678 Specdb::MsMs 3075840 Specdb::MsMs 3075841 Specdb::MsMs 3075842 FDB040682 131775951