1.0 2010-04-08 22:05:40 UTC 2019-11-26 02:58:31 UTC FDB003131 Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate) Minor component of sunflower and other vegetable oils. Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate) is found in cocoa and cocoa products and fats and oils. 9,12-Octadecadienoic acid 2-[(1-oxohexadecyl)oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester a,a'-Dipalmitolinolein C53H98O6 831.3416 830.736340868 1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate 1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate 2442-56-0 CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16+,26-25+ HTGAUBMLVQRATC-GUKKWNCZSA-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 Lineolic acids and 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 Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives logp 10.72 ALOGPS logs -8.06 ALOGPS solubility 7.27e-06 g/l ALOGPS melting_point Mp 25.5-26° logp 19.09 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate ChemAxon average_mass 831.3416 ChemAxon mono_mass 830.736340868 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC ChemAxon formula C53H98O6 ChemAxon inchi InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16+,26-25+ ChemAxon inchikey HTGAUBMLVQRATC-GUKKWNCZSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 252.73 ChemAxon polarizability 110.13 ChemAxon rotatable_bond_count 50 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 685984 Specdb::MsMs 685985 Specdb::MsMs 685986 Specdb::MsMs 2354224 Specdb::MsMs 2354225 Specdb::MsMs 2354226 Specdb::MsMs 2472923 Specdb::MsMs 2472924 Specdb::MsMs 2472925 Specdb::MsMs 2828343 Specdb::MsMs 2828344 Specdb::MsMs 2828345 Specdb::MsMs 2851303 Specdb::MsMs 2851304 Specdb::MsMs 2851305 Specdb::MsMs 2999140 Specdb::MsMs 2999141 Specdb::MsMs 2999142 HMDB31122 #<Reference:0x000055ce332f9110> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fats and oils Unknown generic