1.0 2020-03-07 08:10:32 UTC 2020-04-22 18:05:20 UTC BMDB0084326 BMDB84326 TG(a-15:0/i-21:0/i-14:0)[rac] 1-anteisopentadecanoyl-2-isoheneicosanoyl-3-isotetradecanoyl-glycerol Tracylglycerol(a-15:0/i-21:0/i-14:0) TG(a-15:0/i-21:0/i-14:0) TG(a-15:0/i-21:0/i-14:0)[rac] Triacylglycerol TAG(a-15:0/i-21:0/i-14:0) Triglyceride TG(50:0) Tracylglycerol(50:0) TAG(50:0) C53H102O6 835.393 834.767641004 (2R)-1-[(12-methyltetradecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 19-methylicosanoate (2R)-1-[(12-methyltetradecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 19-methylicosanoate [H][C@@](COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C InChI=1S/C53H102O6/c1-7-49(6)41-35-29-23-18-20-25-31-37-43-52(55)58-46-50(45-57-51(54)42-36-30-24-19-17-22-28-34-40-48(4)5)59-53(56)44-38-32-26-16-14-12-10-8-9-11-13-15-21-27-33-39-47(2)3/h47-50H,7-46H2,1-6H3/t49?,50-/m1/s1 FNFRWSXKRJHZSV-RXFWMZJNSA-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 10.28 ALOGPS logs -7.93 ALOGPS logp 19.34 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-1-[(12-methyltetradecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 19-methylicosanoate ChemAxon average_mass 835.393 ChemAxon mono_mass 834.767641004 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C ChemAxon formula C53H102O6 ChemAxon inchi InChI=1S/C53H102O6/c1-7-49(6)41-35-29-23-18-20-25-31-37-43-52(55)58-46-50(45-57-51(54)42-36-30-24-19-17-22-28-34-40-48(4)5)59-53(56)44-38-32-26-16-14-12-10-8-9-11-13-15-21-27-33-39-47(2)3/h47-50H,7-46H2,1-6H3/t49?,50-/m1/s1 ChemAxon inchikey FNFRWSXKRJHZSV-RXFWMZJNSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 250.34 ChemAxon polarizability 112.6 ChemAxon rotatable_bond_count 49 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 610219 Specdb::MsMs 610220 Specdb::MsMs 610221 Specdb::MsMs 2350924 Specdb::MsMs 2350925 Specdb::MsMs 2350926 Specdb::MsMs 2431363 Specdb::MsMs 2431364 Specdb::MsMs 2431365 Specdb::MsMs 2507905 Specdb::MsMs 2507906 Specdb::MsMs 2507907 Specdb::MsMs 2903619 Specdb::MsMs 2903620 Specdb::MsMs 2903621 Specdb::MsMs 2993468 Specdb::MsMs 2993469 Specdb::MsMs 2993470 FDB074763 74866883 131811090