1.0 2020-03-04 19:25:34 UTC 2020-04-22 16:20:15 UTC BMDB0067766 BMDB67766 TG(i-20:0/18:0/a-15:0) 1-isoeicosanoyl-2-stearoyl-3-anteisopentadecanoyl-glycerol TG(i-20:0/18:0/a-15:0) TG(53:0) Tag(i-20:0/18:0/a-15:0) Tag(53:0) Triacylglycerol(i-20:0/18:0/a-15:0) Triacylglycerol(53:0) Triacylglycerol Triglyceride 1-isoeicosanoyl-2-octadecanoyl-3-anteisopentadecanoyl-glycerol Tracylglycerol(i-20:0/18:0/a-15:0) Tracylglycerol(53:0) C56H108O6 877.474 876.814591198 (2S)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate (2S)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C56H108O6/c1-6-8-9-10-11-12-13-14-15-20-23-26-33-38-43-48-56(59)62-53(50-61-55(58)47-42-37-32-28-27-30-35-40-45-52(5)7-2)49-60-54(57)46-41-36-31-25-22-19-17-16-18-21-24-29-34-39-44-51(3)4/h51-53H,6-50H2,1-5H3/t52?,53-/m0/s1 IFPCFWNPORMZEY-FMZUJJTGSA-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 10.52 ALOGPS logs -7.92 ALOGPS logp 20.83 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate ChemAxon average_mass 877.474 ChemAxon mono_mass 876.814591198 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C56H108O6 ChemAxon inchi InChI=1S/C56H108O6/c1-6-8-9-10-11-12-13-14-15-20-23-26-33-38-43-48-56(59)62-53(50-61-55(58)47-42-37-32-28-27-30-35-40-45-52(5)7-2)49-60-54(57)46-41-36-31-25-22-19-17-16-18-21-24-29-34-39-44-51(3)4/h51-53H,6-50H2,1-5H3/t52?,53-/m0/s1 ChemAxon inchikey IFPCFWNPORMZEY-FMZUJJTGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.19 ChemAxon polarizability 119.18 ChemAxon rotatable_bond_count 53 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 191340 Specdb::MsMs 596902 Specdb::MsMs 596903 Specdb::MsMs 596904 Specdb::MsMs 2396349 Specdb::MsMs 2396350 Specdb::MsMs 2396351 Specdb::MsMs 2803000 Specdb::MsMs 2803001 Specdb::MsMs 2803002 Specdb::MsMs 2808401 Specdb::MsMs 2808402 Specdb::MsMs 2808403 Specdb::MsMs 2899950 Specdb::MsMs 2899951 Specdb::MsMs 2899952 Specdb::MsMs 2933703 Specdb::MsMs 2933704 Specdb::MsMs 2933705 131772014 FDB036417