1.0 2020-03-07 11:35:47 UTC 2020-04-22 18:24:52 UTC BMDB0087425 BMDB87425 TG(17:0/a-15:0/13:0)[rac] 1-margaroyl-2-anteisopentadecanoyl-3-animal fats-glycerol Tracylglycerol(45:0) TG(45:0) Triacylglycerol TG(17:0/a-15:0/13:0)[rac] 1-heptadecanoyl-2-anteisopentadecanoyl-3-tridecyloyl-glycerol Triglyceride TAG(45:0) TAG(17:0/a-15:0/13:0) Tracylglycerol(17:0/a-15:0/13:0) TG(17:0/a-15:0/13:0) (2R)-2-[(12-Methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propyl heptadecanoic acid C48H92O6 765.258 764.689390682 (2R)-2-[(12-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propyl heptadecanoate (2R)-2-[(12-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propyl heptadecanoate [H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC InChI=1S/C48H92O6/c1-5-8-10-12-14-16-18-19-20-21-23-28-32-36-40-47(50)53-43-45(42-52-46(49)39-35-31-27-22-17-15-13-11-9-6-2)54-48(51)41-37-33-29-25-24-26-30-34-38-44(4)7-3/h44-45H,5-43H2,1-4H3/t44?,45-/m1/s1 ZSOJNPYEDFFGSB-BWSSJUFOSA-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 10.39 ALOGPS logs -7.80 ALOGPS logp 17.43 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(12-methyltetradecanoyl)oxy]-3-(tridecanoyloxy)propyl heptadecanoate ChemAxon average_mass 765.258 ChemAxon mono_mass 764.689390682 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC ChemAxon formula C48H92O6 ChemAxon inchi InChI=1S/C48H92O6/c1-5-8-10-12-14-16-18-19-20-21-23-28-32-36-40-47(50)53-43-45(42-52-46(49)39-35-31-27-22-17-15-13-11-9-6-2)54-48(51)41-37-33-29-25-24-26-30-34-38-44(4)7-3/h44-45H,5-43H2,1-4H3/t44?,45-/m1/s1 ChemAxon inchikey ZSOJNPYEDFFGSB-BWSSJUFOSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 227.43 ChemAxon polarizability 102.41 ChemAxon rotatable_bond_count 46 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 644224 Specdb::MsMs 644225 Specdb::MsMs 644226 Specdb::MsMs 2329848 Specdb::MsMs 2329849 Specdb::MsMs 2329850 Specdb::MsMs 2439598 Specdb::MsMs 2439599 Specdb::MsMs 2439600 Specdb::MsMs 2589217 Specdb::MsMs 2589218 Specdb::MsMs 2589219 Specdb::MsMs 2635240 Specdb::MsMs 2635241 Specdb::MsMs 2635242 Specdb::MsMs 2687642 Specdb::MsMs 2687643 Specdb::MsMs 2687644 FDB077865 74869962 131814164