1.0 2020-03-04 20:23:29 UTC 2020-04-22 16:29:51 UTC BMDB0069280 BMDB69280 TG(21:0/i-15:0/i-24:0) 1-heneicosyloyl-2-isopentadecanoyl-3-isotetracosanoyl-glycerol TG(21:0/i-15:0/i-24:0) TG(60:0) Tag(21:0/i-15:0/i-24:0) Tag(60:0) Triacylglycerol(21:0/i-15:0/i-24:0) Triacylglycerol(60:0) Triacylglycerol Triglyceride Tracylglycerol(21:0/i-15:0/i-24:0) Tracylglycerol(60:0) C63H122O6 975.663 974.924141648 (2S)-3-(henicosanoyloxy)-2-[(13-methyltetradecanoyl)oxy]propyl 22-methyltricosanoate (2S)-3-(henicosanoyloxy)-2-[(13-methyltetradecanoyl)oxy]propyl 22-methyltricosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C InChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-38-43-48-53-61(64)67-56-60(69-63(66)55-50-45-40-35-30-32-37-42-47-52-59(4)5)57-68-62(65)54-49-44-39-34-29-26-23-20-17-16-18-21-24-27-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m0/s1 JDMLVMZDSAPWAP-WDLSKMLESA-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 10.45 ALOGPS logs -7.94 ALOGPS logp 23.94 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-(henicosanoyloxy)-2-[(13-methyltetradecanoyl)oxy]propyl 22-methyltricosanoate ChemAxon average_mass 975.663 ChemAxon mono_mass 974.924141648 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C ChemAxon formula C63H122O6 ChemAxon inchi InChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-38-43-48-53-61(64)67-56-60(69-63(66)55-50-45-40-35-30-32-37-42-47-52-59(4)5)57-68-62(65)54-49-44-39-34-29-26-23-20-17-16-18-21-24-27-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m0/s1 ChemAxon inchikey JDMLVMZDSAPWAP-WDLSKMLESA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 296.4 ChemAxon polarizability 134.6 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 649303 Specdb::MsMs 649304 Specdb::MsMs 649305 Specdb::MsMs 956416 Specdb::MsMs 956417 Specdb::MsMs 956418 Specdb::MsMs 2278559 Specdb::MsMs 2278560 Specdb::MsMs 2278561 Specdb::MsMs 2294859 Specdb::MsMs 2294860 Specdb::MsMs 2294861 Specdb::MsMs 2685237 Specdb::MsMs 2685238 Specdb::MsMs 2685239 Specdb::MsMs 3022008 Specdb::MsMs 3022009 Specdb::MsMs 3022010 Specdb::MsMs 3023472 Specdb::MsMs 3023473 Specdb::MsMs 3023474 131773466 FDB037930