1.0 2020-03-07 15:44:31 UTC 2020-04-22 18:48:35 UTC BMDB0091180 BMDB91180 TG(i-19:0/a-13:0/a-13:0)[rac] 1-isononadecanoyl-2-anteisotridecanoyl-3-anteisotridecanoyl-glycerol Tracylglycerol(45:0) TG(45:0) Tracylglycerol(i-19:0/a-13:0/a-13:0) Triacylglycerol Triglyceride TAG(45:0) TG(i-19:0/a-13:0/a-13:0) TG(i-19:0/a-13:0/a-13:0)[rac] TAG(i-19:0/a-13:0/a-13:0) (2S)-2,3-Bis[(10-methyldodecanoyl)oxy]propyl 17-methyloctadecanoic acid C48H92O6 765.258 764.689390682 (2S)-2,3-bis[(10-methyldodecanoyl)oxy]propyl 17-methyloctadecanoate (2S)-2,3-bis[(10-methyldodecanoyl)oxy]propyl 17-methyloctadecanoate [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC InChI=1S/C48H92O6/c1-7-43(5)35-29-23-18-20-26-32-38-47(50)53-41-45(54-48(51)39-33-27-21-19-24-30-36-44(6)8-2)40-52-46(49)37-31-25-17-15-13-11-9-10-12-14-16-22-28-34-42(3)4/h42-45H,7-41H2,1-6H3/t43?,44?,45-/m0/s1 WQJVUERYJQMGPE-ZWTXWKRYSA-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 10.09 ALOGPS logs -7.87 ALOGPS logp 17.12 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2,3-bis[(10-methyldodecanoyl)oxy]propyl 17-methyloctadecanoate ChemAxon average_mass 765.258 ChemAxon mono_mass 764.689390682 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC ChemAxon formula C48H92O6 ChemAxon inchi InChI=1S/C48H92O6/c1-7-43(5)35-29-23-18-20-26-32-38-47(50)53-41-45(54-48(51)39-33-27-21-19-24-30-36-44(6)8-2)40-52-46(49)37-31-25-17-15-13-11-9-10-12-14-16-22-28-34-42(3)4/h42-45H,7-41H2,1-6H3/t43?,44?,45-/m0/s1 ChemAxon inchikey WQJVUERYJQMGPE-ZWTXWKRYSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 227.33 ChemAxon polarizability 101.67 ChemAxon rotatable_bond_count 44 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 675817 Specdb::MsMs 675818 Specdb::MsMs 675819 Specdb::MsMs 2307009 Specdb::MsMs 2307010 Specdb::MsMs 2307011 Specdb::MsMs 2611888 Specdb::MsMs 2611889 Specdb::MsMs 2611890 Specdb::MsMs 2718660 Specdb::MsMs 2718661 Specdb::MsMs 2718662 Specdb::MsMs 2975390 Specdb::MsMs 2975391 Specdb::MsMs 2975392 Specdb::MsMs 3062680 Specdb::MsMs 3062681 Specdb::MsMs 3062682 Specdb::CMs 217795 FDB081619 74873680 131817847