1.0 2020-03-07 02:39:44 UTC 2020-04-22 17:36:45 UTC BMDB0079804 BMDB79804 TG(a-13:0/i-20:0/i-13:0)[rac] 1-anteisotridecanoyl-2-isoeicosanoyl-3-isotridecanoyl-glycerol TG(46:0) Triacylglycerol TAG(46:0) Triglyceride Tracylglycerol(46:0) TG(a-13:0/i-20:0/i-13:0) TG(a-13:0/i-20:0/i-13:0)[rac] TAG(a-13:0/i-20:0/i-13:0) Tracylglycerol(a-13:0/i-20:0/i-13:0) C49H94O6 779.285 778.705040747 (2R)-1-[(10-methyldodecanoyl)oxy]-3-[(11-methyldodecanoyl)oxy]propan-2-yl 18-methylnonadecanoate (2R)-1-[(10-methyldodecanoyl)oxy]-3-[(11-methyldodecanoyl)oxy]propan-2-yl 18-methylnonadecanoate [H][C@@](COC(=O)CCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C InChI=1S/C49H94O6/c1-7-45(6)37-31-25-21-22-27-33-39-48(51)54-42-46(41-53-47(50)38-32-26-20-16-18-24-30-36-44(4)5)55-49(52)40-34-28-19-15-13-11-9-8-10-12-14-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m1/s1 LEIYYIHIYBNIHX-NTOMMRJQSA-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 10.10 ALOGPS logs -7.87 ALOGPS logp 17.56 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(10-methyldodecanoyl)oxy]-3-[(11-methyldodecanoyl)oxy]propan-2-yl 18-methylnonadecanoate ChemAxon average_mass 779.285 ChemAxon mono_mass 778.705040747 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C ChemAxon formula C49H94O6 ChemAxon inchi InChI=1S/C49H94O6/c1-7-45(6)37-31-25-21-22-27-33-39-48(51)54-42-46(41-53-47(50)38-32-26-20-16-18-24-30-36-44(4)5)55-49(52)40-34-28-19-15-13-11-9-8-10-12-14-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m1/s1 ChemAxon inchikey LEIYYIHIYBNIHX-NTOMMRJQSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 231.93 ChemAxon polarizability 104.06 ChemAxon rotatable_bond_count 45 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 636517 Specdb::MsMs 636518 Specdb::MsMs 636519 Specdb::MsMs 2553007 Specdb::MsMs 2553008 Specdb::MsMs 2553009 Specdb::MsMs 2566859 Specdb::MsMs 2566860 Specdb::MsMs 2566861 Specdb::MsMs 2760851 Specdb::MsMs 2760852 Specdb::MsMs 2760853 Specdb::MsMs 2794079 Specdb::MsMs 2794080 Specdb::MsMs 2794081 Specdb::MsMs 2885432 Specdb::MsMs 2885433 Specdb::MsMs 2885434 FDB070200 74862383 131806584