1.0 2020-03-04 21:48:12 UTC 2020-04-22 16:39:41 UTC BMDB0070833 BMDB70833 TG(a-21:0/22:0/i-13:0)[rac] 1-anteisoheneicosanoyl-2-behenoyl-3-isotridecanoyl-glycerol TG(a-21:0/22:0/i-13:0) TG(56:0) Tag(a-21:0/22:0/i-13:0) Tag(56:0) Triacylglycerol(a-21:0/22:0/i-13:0) Triacylglycerol(56:0) Triacylglycerol Triglyceride 1-anteisoheneicosanoyl-2-docosanoyl-3-isotridecanoyl-glycerol Tracylglycerol(56:0) Tracylglycerol(a-21:0/22:0/i-13:0) TG(a-21:0/22:0/i-13:0)[rac] C59H114O6 919.555 918.861541391 (2S)-1-[(11-methyldodecanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propan-2-yl docosanoate (2S)-1-[(11-methyldodecanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propan-2-yl docosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C59H114O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-35-41-46-51-59(62)65-56(53-64-58(61)50-45-40-36-31-32-37-42-47-54(3)4)52-63-57(60)49-44-39-34-29-26-23-21-20-22-25-28-33-38-43-48-55(5)7-2/h54-56H,6-53H2,1-5H3/t55?,56-/m0/s1 FAPRALUFCHOGLL-POGSWUJUSA-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 10.55 ALOGPS logs -7.93 ALOGPS logp 22.17 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(11-methyldodecanoyl)oxy]-3-[(18-methylicosanoyl)oxy]propan-2-yl docosanoate ChemAxon average_mass 919.555 ChemAxon mono_mass 918.861541391 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC ChemAxon formula C59H114O6 ChemAxon inchi InChI=1S/C59H114O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-35-41-46-51-59(62)65-56(53-64-58(61)50-45-40-36-31-32-37-42-47-54(3)4)52-63-57(60)49-44-39-34-29-26-23-21-20-22-25-28-33-38-43-48-55(5)7-2/h54-56H,6-53H2,1-5H3/t55?,56-/m0/s1 ChemAxon inchikey FAPRALUFCHOGLL-POGSWUJUSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 277.99 ChemAxon polarizability 125.91 ChemAxon rotatable_bond_count 56 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 651802 Specdb::MsMs 651803 Specdb::MsMs 651804 Specdb::MsMs 957397 Specdb::MsMs 957398 Specdb::MsMs 957399 Specdb::MsMs 2556249 Specdb::MsMs 2556250 Specdb::MsMs 2556251 Specdb::MsMs 2678264 Specdb::MsMs 2678265 Specdb::MsMs 2678266 Specdb::MsMs 2770961 Specdb::MsMs 2770962 Specdb::MsMs 2770963 Specdb::MsMs 3029927 Specdb::MsMs 3029928 Specdb::MsMs 3029929 Specdb::MsMs 3103811 Specdb::MsMs 3103812 Specdb::MsMs 3103813 131774913 FDB039470