1.0 2019-08-09 23:04:05 UTC 2020-02-24 19:11:03 UTC FDB066323 DG(21:0/21:0/0:0) C45H88O5 709.194 708.663175934 (2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate (2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1 PALXRFBPSNIFEK-QLKFWGTOSA-N belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. 1,2-diacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Primary alcohols 1,2-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Diacylglycerols logp 10.72 ALOGPS logs -7.72 ALOGPS solubility 1.34e-05 g/l ALOGPS logp 16.45 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate ChemAxon average_mass 709.194 ChemAxon mono_mass 708.663175934 ChemAxon smiles [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC ChemAxon formula C45H88O5 ChemAxon inchi InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1 ChemAxon inchikey PALXRFBPSNIFEK-QLKFWGTOSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 213.71 ChemAxon polarizability 98.05 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 754215 Specdb::CMs 754216 Specdb::MsMs 610984 Specdb::MsMs 610985 Specdb::MsMs 610986 Specdb::MsMs 2269201 Specdb::MsMs 2269202 Specdb::MsMs 2269203 Specdb::MsMs 2295342 Specdb::MsMs 2295343 Specdb::MsMs 2295344 Specdb::MsMs 2797784 Specdb::MsMs 2797785 Specdb::MsMs 2797786 Specdb::MsMs 3073251 Specdb::MsMs 3073252 Specdb::MsMs 3073253 Milk (Cow) Type 2 specific 12.775 36.0 0.7 uM