1.0 2020-03-04 19:09:40 UTC 2020-04-22 16:15:47 UTC BMDB0067062 BMDB67062 TG(i-20:0/i-15:0/i-18:0) 1-isoeicosanoyl-2-isopentadecanoyl-3-isooctadecanoyl-glycerol TG(i-20:0/i-15:0/i-18:0) TG(53:0) Tag(i-20:0/i-15:0/i-18:0) Tag(53:0) Triacylglycerol(i-20:0/i-15:0/i-18:0) Triacylglycerol(53:0) Triacylglycerol Triglyceride Tracylglycerol(i-20:0/i-15:0/i-18:0) Tracylglycerol(53:0) C56H108O6 877.474 876.814591198 (2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate (2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C InChI=1S/C56H108O6/c1-50(2)42-36-30-24-18-13-9-7-8-10-15-21-27-33-39-45-54(57)60-48-53(62-56(59)47-41-35-29-23-17-20-26-32-38-44-52(5)6)49-61-55(58)46-40-34-28-22-16-12-11-14-19-25-31-37-43-51(3)4/h50-53H,7-49H2,1-6H3/t53-/m0/s1 UELDXOLNGLZLJF-DTSDQNDWSA-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 10.27 ALOGPS logs -7.95 ALOGPS logp 20.67 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 18-methylnonadecanoate ChemAxon average_mass 877.474 ChemAxon mono_mass 876.814591198 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C ChemAxon formula C56H108O6 ChemAxon inchi InChI=1S/C56H108O6/c1-50(2)42-36-30-24-18-13-9-7-8-10-15-21-27-33-39-45-54(57)60-48-53(62-56(59)47-41-35-29-23-17-20-26-32-38-44-52(5)6)49-61-55(58)46-40-34-28-22-16-12-11-14-19-25-31-37-43-51(3)4/h50-53H,7-49H2,1-6H3/t53-/m0/s1 ChemAxon inchikey UELDXOLNGLZLJF-DTSDQNDWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.14 ChemAxon polarizability 119.15 ChemAxon rotatable_bond_count 52 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 211263 Specdb::MsMs 613657 Specdb::MsMs 613658 Specdb::MsMs 613659 Specdb::MsMs 942049 Specdb::MsMs 942050 Specdb::MsMs 942051 Specdb::MsMs 2302428 Specdb::MsMs 2302429 Specdb::MsMs 2302430 Specdb::MsMs 2341239 Specdb::MsMs 2341240 Specdb::MsMs 2341241 Specdb::MsMs 2392399 Specdb::MsMs 2392400 Specdb::MsMs 2392401 Specdb::MsMs 2569751 Specdb::MsMs 2569752 Specdb::MsMs 2569753 Specdb::MsMs 2985596 Specdb::MsMs 2985597 Specdb::MsMs 2985598 131771333 FDB035717