1.0 2020-03-04 19:38:13 UTC 2020-04-22 16:24:29 UTC BMDB0068436 BMDB68436 TG(a-21:0/i-15:0/i-15:0)[rac] 1-anteisoheneicosanoyl-2-isopentadecanoyl-3-isopentadecanoyl-glycerol TG(a-21:0/i-15:0/i-15:0) TG(51:0) Tag(a-21:0/i-15:0/i-15:0) Tag(51:0) Triacylglycerol(a-21:0/i-15:0/i-15:0) Triacylglycerol(51:0) Triacylglycerol Triglyceride Tracylglycerol(51:0) TG(a-21:0/i-15:0/i-15:0)[rac] Tracylglycerol(a-21:0/i-15:0/i-15:0) C54H104O6 849.42 848.783291069 (2S)-2,3-bis[(13-methyltetradecanoyl)oxy]propyl 18-methylicosanoate (2S)-2,3-bis[(13-methyltetradecanoyl)oxy]propyl 18-methylicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C InChI=1S/C54H104O6/c1-7-50(6)42-36-30-24-18-12-10-8-9-11-13-19-25-31-37-43-52(55)58-46-51(60-54(57)45-39-33-27-21-15-17-23-29-35-41-49(4)5)47-59-53(56)44-38-32-26-20-14-16-22-28-34-40-48(2)3/h48-51H,7-47H2,1-6H3/t50?,51-/m0/s1 MBUNHPGLMJQDFZ-NPGUAINNSA-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 10.28 ALOGPS logs -7.93 ALOGPS logp 19.79 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(13-methyltetradecanoyl)oxy]propyl 18-methylicosanoate ChemAxon average_mass 849.42 ChemAxon mono_mass 848.783291069 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C ChemAxon formula C54H104O6 ChemAxon inchi InChI=1S/C54H104O6/c1-7-50(6)42-36-30-24-18-12-10-8-9-11-13-19-25-31-37-43-52(55)58-46-51(60-54(57)45-39-33-27-21-15-17-23-29-35-41-49(4)5)47-59-53(56)44-38-32-26-20-14-16-22-28-34-40-48(2)3/h48-51H,7-47H2,1-6H3/t50?,51-/m0/s1 ChemAxon inchikey MBUNHPGLMJQDFZ-NPGUAINNSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 254.94 ChemAxon polarizability 114.72 ChemAxon rotatable_bond_count 50 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 587443 Specdb::MsMs 587444 Specdb::MsMs 587445 Specdb::MsMs 931516 Specdb::MsMs 931517 Specdb::MsMs 931518 Specdb::MsMs 2365564 Specdb::MsMs 2365565 Specdb::MsMs 2365566 Specdb::MsMs 2445472 Specdb::MsMs 2445473 Specdb::MsMs 2445474 Specdb::MsMs 2596708 Specdb::MsMs 2596709 Specdb::MsMs 2596710 Specdb::MsMs 2741401 Specdb::MsMs 2741402 Specdb::MsMs 2741403 Specdb::MsMs 2868033 Specdb::MsMs 2868034 Specdb::MsMs 2868035 131772656 FDB037086