1.0 2020-04-03 14:00:08 UTC 2020-04-03 14:00:10 UTC FDB097755 DG(20:1(11Z)/21:0/0:0)[iso2] C44H84O5 693.151 692.631875805 (2R)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl henicosanoate (2R)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl henicosanoate [H][C@@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC InChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,42,45H,3-17,19,21-41H2,1-2H3/b20-18-/t42-/m1/s1 JBZLTWGWTHFDEQ-PEBSJOBXSA-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 logp 10.71 ALOGPS logs -7.68 ALOGPS solubility 1.45e-05 g/l ALOGPS logp 15.64 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl henicosanoate ChemAxon average_mass 693.151 ChemAxon mono_mass 692.631875805 ChemAxon smiles [H][C@@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC ChemAxon formula C44H84O5 ChemAxon inchi InChI=1S/C44H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,42,45H,3-17,19,21-41H2,1-2H3/b20-18-/t42-/m1/s1 ChemAxon inchikey JBZLTWGWTHFDEQ-PEBSJOBXSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 210.22 ChemAxon polarizability 93.78 ChemAxon rotatable_bond_count 42 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1238407 Specdb::MsMs 1238408 Specdb::MsMs 1238409 Specdb::MsMs 1353853 Specdb::MsMs 1353854 Specdb::MsMs 1353855 Milk (Cow) Type 2 specific 72.0875 302.0 1.8 uM