1.0 2010-04-08 22:07:33 UTC 2025-11-18 23:04:34 UTC FDB007308 Palmitodiolen Palmitodiolen, also known as tag(16:0/18:1/18:1) or 1,2-di-(9z)-octadecenoyl-3-hexadecanoylglycerol, is a member of the class of compounds known as triacylglycerols. Triacylglycerols are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Palmitodiolen is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Palmitodiolen can be found in cocoa bean, which makes palmitodiolen a potential biomarker for the consumption of this food product. C55H102O6 859.3948 858.767640996 1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate 1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate 27071-84-7 CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26- JFISYPWOVQNHLS-LBXGSASVSA-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 triglyceride logp 10.74 ALOGPS logs -8.05 ALOGPS solubility 7.69e-06 g/l ALOGPS logp 19.98 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate ChemAxon average_mass 859.3948 ChemAxon mono_mass 858.767640996 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C55H102O6 ChemAxon inchi InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26- ChemAxon inchikey JFISYPWOVQNHLS-LBXGSASVSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 261.93 ChemAxon polarizability 114.61 ChemAxon rotatable_bond_count 52 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 55404 Specdb::MsMs 55405 Specdb::MsMs 55406 Specdb::MsMs 110544 Specdb::MsMs 110545 Specdb::MsMs 110546 Specdb::MsMs 3603899 Specdb::MsMs 3603900 Specdb::MsMs 3603901 Specdb::MsMs 3603902 Specdb::MsMs 3603903 Specdb::MsMs 3603904 Specdb::MsMs 3604744 Specdb::MsMs 3604745 Specdb::MsMs 3604746 HMDB0005382 Cocoa bean Type 1 specific Theobroma cacao 3641 Milk (Cow) Type 2 specific 1215.0 3094.0 26.0 uM