1.0 2010-04-08 22:05:36 UTC 2019-11-26 02:58:14 UTC FDB002958 Glycerol 1,3-dioctadecanoate 2-(9Z-octadecenoate) Present in oils of Dipterocarpus subspecies, Allanblackia subspecies and others and cocoa butter. Glycerol 1,3-dioctadecanoate 2-(9Z-octadecenoate) is found in cocoa and cocoa products and fats and oils. 1,3-Distearo-2-olein 1,3-Distearoyl-2-olein 2-Oeoyl-1,3-distearin 2-Oleo-1,3-distearin 2-Oleodistearin 2-Oleoyldistearin a,a'-Distearoolein Olein, 1,3-distearo-2- C57H108O6 889.4638 888.814591188 1,3-bis(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate 1,3-bis(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate 2846-04-0 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC 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/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27+ RBLADLVPSYELCA-KDJFERLWSA-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 40.5-42.5° logp 21.23 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 1,3-bis(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate ChemAxon average_mass 889.4638 ChemAxon mono_mass 888.814591188 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC 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/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27+ ChemAxon inchikey RBLADLVPSYELCA-KDJFERLWSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 270.01 ChemAxon polarizability 120.78 ChemAxon rotatable_bond_count 55 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 600334 Specdb::MsMs 600335 Specdb::MsMs 600336 Specdb::MsMs 2540696 Specdb::MsMs 2540697 Specdb::MsMs 2540698 Specdb::MsMs 2550717 Specdb::MsMs 2550718 Specdb::MsMs 2550719 Specdb::MsMs 2746924 Specdb::MsMs 2746925 Specdb::MsMs 2746926 Specdb::MsMs 2820006 Specdb::MsMs 2820007 Specdb::MsMs 2820008 Specdb::MsMs 2889754 Specdb::MsMs 2889755 Specdb::MsMs 2889756 HMDB30970 #<Reference:0x000055ce30246018> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fats and oils Unknown generic