1.0 2020-03-04 20:38:33 UTC 2020-04-22 16:32:39 UTC BMDB0069721 BMDB69721 TG(21:0/i-24:0/a-15:0)[rac] 1-heneicosyloyl-2-isotetracosanoyl-3-anteisopentadecanoyl-glycerol TG(21:0/i-24:0/a-15:0) TG(60:0) Tag(21:0/i-24:0/a-15:0) Tag(60:0) Triacylglycerol(21:0/i-24:0/a-15:0) Triacylglycerol(60:0) Triacylglycerol Triglyceride TG(21:0/i-24:0/a-15:0)[rac] Tracylglycerol(60:0) Tracylglycerol(21:0/i-24:0/a-15:0) C63H122O6 975.663 974.924141648 (2S)-1-(henicosanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate (2S)-1-(henicosanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C63H122O6/c1-6-8-9-10-11-12-13-14-15-16-20-23-26-29-32-38-43-48-53-61(64)67-56-60(57-68-62(65)54-49-44-39-35-34-37-42-47-52-59(5)7-2)69-63(66)55-50-45-40-33-30-27-24-21-18-17-19-22-25-28-31-36-41-46-51-58(3)4/h58-60H,6-57H2,1-5H3/t59?,60-/m0/s1 BRGBUFXNNSIXJI-BJFVPSPVSA-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 10.56 ALOGPS logs -7.94 ALOGPS logp 23.94 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-(henicosanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 22-methyltricosanoate ChemAxon average_mass 975.663 ChemAxon mono_mass 974.924141648 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C63H122O6 ChemAxon inchi InChI=1S/C63H122O6/c1-6-8-9-10-11-12-13-14-15-16-20-23-26-29-32-38-43-48-53-61(64)67-56-60(57-68-62(65)54-49-44-39-35-34-37-42-47-52-59(5)7-2)69-63(66)55-50-45-40-33-30-27-24-21-18-17-19-22-25-28-31-36-41-46-51-58(3)4/h58-60H,6-57H2,1-5H3/t59?,60-/m0/s1 ChemAxon inchikey BRGBUFXNNSIXJI-BJFVPSPVSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 296.4 ChemAxon polarizability 134.39 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 669469 Specdb::MsMs 669470 Specdb::MsMs 669471 Specdb::MsMs 964387 Specdb::MsMs 964388 Specdb::MsMs 964389 Specdb::MsMs 2501381 Specdb::MsMs 2501382 Specdb::MsMs 2501383 Specdb::MsMs 2693414 Specdb::MsMs 2693415 Specdb::MsMs 2693416 Specdb::MsMs 2815336 Specdb::MsMs 2815337 Specdb::MsMs 2815338 Specdb::MsMs 2984789 Specdb::MsMs 2984790 Specdb::MsMs 2984791 Specdb::MsMs 3054296 Specdb::MsMs 3054297 Specdb::MsMs 3054298 FDB038368 131773888