1.0 2020-03-07 07:34:16 UTC 2020-04-22 18:01:49 UTC BMDB0083773 BMDB83773 TG(a-15:0/i-18:0/a-13:0)[rac] 1-anteisopentadecanoyl-2-isooctadecanoyl-3-anteisotridecanoyl-glycerol TG(a-15:0/i-18:0/a-13:0) TG(46:0) Triacylglycerol Tracylglycerol(a-15:0/i-18:0/a-13:0) TAG(46:0) Triglyceride TG(a-15:0/i-18:0/a-13:0)[rac] Tracylglycerol(46:0) TAG(a-15:0/i-18:0/a-13:0) C49H94O6 779.285 778.705040747 (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 16-methylheptadecanoate (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 16-methylheptadecanoate [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C InChI=1S/C49H94O6/c1-7-44(5)36-30-24-18-15-16-19-26-32-38-47(50)53-41-46(42-54-48(51)39-33-27-22-21-25-31-37-45(6)8-2)55-49(52)40-34-28-20-14-12-10-9-11-13-17-23-29-35-43(3)4/h43-46H,7-42H2,1-6H3/t44?,45?,46-/m0/s1 JBBMSTLYFITWCC-DZJLPJKCSA-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 10.14 ALOGPS logs -7.87 ALOGPS logp 17.56 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-1-[(10-methyldodecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 16-methylheptadecanoate ChemAxon average_mass 779.285 ChemAxon mono_mass 778.705040747 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C ChemAxon formula C49H94O6 ChemAxon inchi InChI=1S/C49H94O6/c1-7-44(5)36-30-24-18-15-16-19-26-32-38-47(50)53-41-46(42-54-48(51)39-33-27-22-21-25-31-37-45(6)8-2)55-49(52)40-34-28-20-14-12-10-9-11-13-17-23-29-35-43(3)4/h43-46H,7-42H2,1-6H3/t44?,45?,46-/m0/s1 ChemAxon inchikey JBBMSTLYFITWCC-DZJLPJKCSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 231.93 ChemAxon polarizability 103.77 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::CMs 234210 Specdb::MsMs 566866 Specdb::MsMs 566867 Specdb::MsMs 566868 Specdb::MsMs 2612551 Specdb::MsMs 2612552 Specdb::MsMs 2612553 Specdb::MsMs 2717772 Specdb::MsMs 2717773 Specdb::MsMs 2717774 Specdb::MsMs 2751274 Specdb::MsMs 2751275 Specdb::MsMs 2751276 Specdb::MsMs 2824159 Specdb::MsMs 2824160 Specdb::MsMs 2824161 Specdb::MsMs 2854915 Specdb::MsMs 2854916 Specdb::MsMs 2854917 FDB074210 74866331 131810537