1.0 2020-03-07 13:57:36 UTC 2020-04-22 18:38:20 UTC BMDB0089559 BMDB89559 TG(i-18:0/13:0/i-20:0) 1-isooctadecanoyl-2-animal fats-3-isoeicosanoyl-glycerol Tracylglycerol(51:0) TG(51:0) Triacylglycerol TAG(i-18:0/13:0/i-20:0) TG(i-18:0/13:0/i-20:0) Triglyceride TAG(51:0) 1-isooctadecanoyl-2-tridecyloyl-3-isoeicosanoyl-glycerol Tracylglycerol(i-18:0/13:0/i-20:0) (2R)-3-[(16-Methylheptadecanoyl)oxy]-2-(tridecanoyloxy)propyl 18-methylnonadecanoic acid C54H104O6 849.42 848.783291069 (2R)-3-[(16-methylheptadecanoyl)oxy]-2-(tridecanoyloxy)propyl 18-methylnonadecanoate (2R)-3-[(16-methylheptadecanoyl)oxy]-2-(tridecanoyloxy)propyl 18-methylnonadecanoate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC InChI=1S/C54H104O6/c1-6-7-8-9-10-11-24-31-36-41-46-54(57)60-51(48-59-53(56)45-40-35-30-26-21-17-16-19-23-28-33-38-43-50(4)5)47-58-52(55)44-39-34-29-25-20-15-13-12-14-18-22-27-32-37-42-49(2)3/h49-51H,6-48H2,1-5H3/t51-/m1/s1 NSPRGXADOAPIJT-NLXJDERGSA-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 10.41 ALOGPS logs -7.90 ALOGPS logp 19.94 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-3-[(16-methylheptadecanoyl)oxy]-2-(tridecanoyloxy)propyl 18-methylnonadecanoate ChemAxon average_mass 849.42 ChemAxon mono_mass 848.783291069 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC ChemAxon formula C54H104O6 ChemAxon inchi InChI=1S/C54H104O6/c1-6-7-8-9-10-11-24-31-36-41-46-54(57)60-51(48-59-53(56)45-40-35-30-26-21-17-16-19-23-28-33-38-43-50(4)5)47-58-52(55)44-39-34-29-25-20-15-13-12-14-18-22-27-32-37-42-49(2)3/h49-51H,6-48H2,1-5H3/t51-/m1/s1 ChemAxon inchikey NSPRGXADOAPIJT-NLXJDERGSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 254.99 ChemAxon polarizability 115.22 ChemAxon rotatable_bond_count 51 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 197775 Specdb::MsMs 581821 Specdb::MsMs 581822 Specdb::MsMs 581823 Specdb::MsMs 2345750 Specdb::MsMs 2345751 Specdb::MsMs 2345752 Specdb::MsMs 2675431 Specdb::MsMs 2675432 Specdb::MsMs 2675433 Specdb::MsMs 2751517 Specdb::MsMs 2751518 Specdb::MsMs 2751519 Specdb::MsMs 2930508 Specdb::MsMs 2930509 Specdb::MsMs 2930510 Specdb::MsMs 2981894 Specdb::MsMs 2981895 Specdb::MsMs 2981896 FDB079998 74872068 131816279