1.0 2010-04-08 22:10:21 UTC 2019-11-26 03:07:35 UTC FDB012769 Glycerol 1-(9Z-octadecenoate) 2-hexadecanoate 3-octadecanoate Isolated from cocoa butter. Glycerol 1-(9Z-octadecenoate) 2-hexadecanoate 3-octadecanoate is found in cocoa and cocoa products and fats and oils. 9-Octadecenoic acid 2-[(1-oxohexadecyl)oxy]-3-[(1-oxooctadecyl)oxy]propyl ester, 9CI a-Oleo-b-palmitostearin Glycerol 2-hexadecanoate 1-octadecanoate 3-(9Z-octadecenoate) C55H104O6 861.4107 860.78329106 2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9E)-octadec-9-enoate 2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9E)-octadec-9-enoate 59891-29-1 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25+ WRXCJQWYSUUELD-IMVLJIQESA-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 10.71 ALOGPS logs -7.89 ALOGPS solubility 1.10e-05 g/l ALOGPS melting_point Mp 40-41° (racemate) logp 20.34 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9E)-octadec-9-enoate ChemAxon average_mass 861.4107 ChemAxon mono_mass 860.78329106 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C55H104O6 ChemAxon inchi InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25+ ChemAxon inchikey WRXCJQWYSUUELD-IMVLJIQESA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 260.81 ChemAxon polarizability 116.38 ChemAxon rotatable_bond_count 53 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 633478 Specdb::MsMs 633479 Specdb::MsMs 633480 Specdb::MsMs 2418253 Specdb::MsMs 2418254 Specdb::MsMs 2418255 Specdb::MsMs 2777534 Specdb::MsMs 2777535 Specdb::MsMs 2777536 Specdb::MsMs 2870453 Specdb::MsMs 2870454 Specdb::MsMs 2870455 Specdb::MsMs 2900919 Specdb::MsMs 2900920 Specdb::MsMs 2900921 Specdb::MsMs 2948694 Specdb::MsMs 2948695 Specdb::MsMs 2948696 HMDB34385 #<Reference:0x000055ce325829c8> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fats and oils Unknown generic