1.02010-04-08 22:04:32 UTC2019-11-26 02:54:39 UTCFDB0003555-Pentacosenylresorcinol5-pentacosenylresorcinol is a member of the class of compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-pentacosenylresorcinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-pentacosenylresorcinol can be found in breakfast cereal and common wheat, which makes 5-pentacosenylresorcinol a potential biomarker for the consumption of these food products. C31H54O2458.7593458.4123809725-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diolCCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+VURYBPDWGJKISB-OCOZRVBESA-N belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.ResorcinolsOrganic compoundsBenzenoidsPhenolsBenzenediolsAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsHydrocarbon derivativesOrganooxygen compoundsStyrenes1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAromatic homomonocyclic compoundHydrocarbon derivativeMonocyclic benzene moietyOrganic oxygen compoundOrganooxygen compoundResorcinolStyrenelogp10.53logs-7.22solubility2.74e-05 g/llogp12.27pka_strongest_acidic9.17pka_strongest_basic-5.7iupac5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diolaverage_mass458.7593mono_mass458.412380972smilesCCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1formulaC31H54O2inchiInChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+inchikeyVURYBPDWGJKISB-OCOZRVBESA-Npolar_surface_area40.46refractivity146.6polarizability63.06rotatable_bond_count23acceptor_count2donor_count2physiological_charge0formal_charge0Specdb::MsMs70908Specdb::MsMs70909Specdb::MsMs70910Specdb::MsMs129480Specdb::MsMs129481Specdb::MsMs129482Specdb::MsMs3597106Specdb::MsMs3597107Specdb::MsMs3597108Specdb::MsMs3597109Specdb::MsMs3597110Specdb::MsMs3597111Breakfast cerealType 2specific7.8473527.8473520287.847352028mg/100 gCommon wheatType 1specificTriticum aestivum45651.7162891.7162893651.716289365mg/100 g