1.0 2010-04-08 22:07:32 UTC 2025-11-18 23:04:32 UTC FDB007305 Oleopalmitostearin Oleopalmitostearin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oleopalmitostearin can be found in cocoa bean, which makes oleopalmitostearin a potential biomarker for the consumption of this food product. 1-Palmito-3-stearo-2-olein 1-Palmitoyl-2-oleoyl-3-stearin 2-Oleo-3-palmito-1-stearin 2-Oleo-3-stearo-1-palmitin 2-Oleopalmitostearin Cocoa butter substitute from palm oil Cocoa butter substitute primarily from palm oil Olein, 1-palmito-3-stearo-2- Stearin, 2-oleo-3-palmito-1- C56H106O6 875.4372 874.798941124 3-(hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoate 3-(hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoate CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25- JOHGUOMDFLEFNX-RFBIWTDZSA-N belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. Alkyldiacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Aliphatic acyclic compounds Carboxylic acid esters Dialkyl ethers Dicarboxylic acids and derivatives Fatty acid esters Glycerol ethers Hydrocarbon derivatives Ketones Monosaccharides Organic oxides Aliphatic acyclic compound Alkyldiacylglycerol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Glycerol ether Hydrocarbon derivative Ketone Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound logp 10.58 ALOGPS logs -7.88 ALOGPS solubility 1.16e-05 g/l ALOGPS logp 20.35 ChemAxon pka_strongest_acidic 19.38 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3-(hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoate ChemAxon average_mass 875.4372 ChemAxon mono_mass 874.798941124 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C56H106O6 ChemAxon inchi InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25- ChemAxon inchikey JOHGUOMDFLEFNX-RFBIWTDZSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 266.05 ChemAxon polarizability 118.54 ChemAxon rotatable_bond_count 54 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76227 Specdb::MsMs 76228 Specdb::MsMs 76229 Specdb::MsMs 136020 Specdb::MsMs 136021 Specdb::MsMs 136022 Specdb::MsMs 3603887 Specdb::MsMs 3603888 Specdb::MsMs 3603889 Specdb::MsMs 3603890 Specdb::MsMs 3603891 Specdb::MsMs 3603892 Cocoa bean Type 1 specific Theobroma cacao 3641