1.0 2010-04-08 22:10:21 UTC 2019-11-26 03:07:35 UTC FDB012770 Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) Isolated from cocoa butter. Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) is found in cocoa and cocoa products and fats and oils. 1-Oleodistearin 1-Oleoyl-2,3-distearoylglycerol 1,2-Distearoyl-3-oleoylglycerol 9-Octadecenoic acid 2,3-bis[(1-oxooctadecyl)oxy]propyl ester a,b-Distearoolein C57H108O6 889.4638 888.814591188 2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate 2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate 28880-75-3 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+ YFFIQXNTTVSKJC-AZPGRJICSA-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. Triacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Aliphatic acyclic compounds 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 logp 10.73 ALOGPS logs -7.91 ALOGPS solubility 1.09e-05 g/l ALOGPS melting_point Mp 42.1° (racemate) logp 21.23 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate ChemAxon average_mass 889.4638 ChemAxon mono_mass 888.814591188 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C57H108O6 ChemAxon inchi InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+ ChemAxon inchikey YFFIQXNTTVSKJC-AZPGRJICSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 270.01 ChemAxon polarizability 120.7 ChemAxon rotatable_bond_count 55 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 565105 Specdb::MsMs 565106 Specdb::MsMs 565107 Specdb::MsMs 2297983 Specdb::MsMs 2297984 Specdb::MsMs 2297985 Specdb::MsMs 2463513 Specdb::MsMs 2463514 Specdb::MsMs 2463515 Specdb::MsMs 2501429 Specdb::MsMs 2501430 Specdb::MsMs 2501431 Specdb::MsMs 2538197 Specdb::MsMs 2538198 Specdb::MsMs 2538199 Specdb::MsMs 2752834 Specdb::MsMs 2752835 Specdb::MsMs 2752836 HMDB34386 #<Reference:0x000055ce320f8a88> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fats and oils Unknown generic