1.0 2020-03-04 19:38:02 UTC 2020-04-22 16:24:25 UTC BMDB0068426 BMDB68426 TG(a-21:0/a-15:0/a-13:0)[rac] 1-anteisoheneicosanoyl-2-anteisopentadecanoyl-3-anteisotridecanoyl-glycerol TG(a-21:0/a-15:0/a-13:0) TG(49:0) Tag(a-21:0/a-15:0/a-13:0) Tag(49:0) Triacylglycerol(a-21:0/a-15:0/a-13:0) Triacylglycerol(49:0) Triacylglycerol Triglyceride TG(a-21:0/a-15:0/a-13:0)[rac] Tracylglycerol(a-21:0/a-15:0/a-13:0) Tracylglycerol(49:0) C52H100O6 821.366 820.75199094 (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl 18-methylicosanoate (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl 18-methylicosanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC InChI=1S/C52H100O6/c1-7-46(4)38-32-26-20-16-14-12-10-11-13-15-17-22-29-35-41-50(53)56-44-49(45-57-51(54)42-36-30-25-24-28-34-40-48(6)9-3)58-52(55)43-37-31-23-19-18-21-27-33-39-47(5)8-2/h46-49H,7-45H2,1-6H3/t46?,47?,48?,49-/m0/s1 BZCWKYGFCJKXGH-FOLYGKSSSA-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 10.37 ALOGPS logs -7.92 ALOGPS logp 18.9 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(10-methyldodecanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl 18-methylicosanoate ChemAxon average_mass 821.366 ChemAxon mono_mass 820.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC ChemAxon formula C52H100O6 ChemAxon inchi InChI=1S/C52H100O6/c1-7-46(4)38-32-26-20-16-14-12-10-11-13-15-17-22-29-35-41-50(53)56-44-49(45-57-51(54)42-36-30-25-24-28-34-40-48(6)9-3)58-52(55)43-37-31-23-19-18-21-27-33-39-47(5)8-2/h46-49H,7-45H2,1-6H3/t46?,47?,48?,49-/m0/s1 ChemAxon inchikey BZCWKYGFCJKXGH-FOLYGKSSSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 245.73 ChemAxon polarizability 110.09 ChemAxon rotatable_bond_count 48 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::CMs 219160 Specdb::MsMs 599479 Specdb::MsMs 599480 Specdb::MsMs 599481 Specdb::MsMs 936370 Specdb::MsMs 936371 Specdb::MsMs 936372 Specdb::MsMs 2355705 Specdb::MsMs 2355706 Specdb::MsMs 2355707 Specdb::MsMs 2522574 Specdb::MsMs 2522575 Specdb::MsMs 2522576 Specdb::MsMs 2754898 Specdb::MsMs 2754899 Specdb::MsMs 2754900 Specdb::MsMs 2953617 Specdb::MsMs 2953618 Specdb::MsMs 2953619 Specdb::MsMs 2998882 Specdb::MsMs 2998883 Specdb::MsMs 2998884 FDB037076 131772646