1.02010-04-08 22:04:32 UTC2019-11-26 02:54:39 UTCFDB0003565-Tricosenylresorcinol5-tricosenylresorcinol 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-tricosenylresorcinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-tricosenylresorcinol can be found in breakfast cereal and common wheat, which makes 5-tricosenylresorcinol a potential biomarker for the consumption of these food products. C29H50O2430.7061430.3810808445-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diolCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26,30-31H,2-21H2,1H3/b23-22+MCDSNVQSEUOTPK-GHVJWSGMSA-Nlogp10.26logs-7.04solubility3.97e-05 g/llogp11.38pka_strongest_acidic9.17pka_strongest_basic-5.7iupac5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diolaverage_mass430.7061mono_mass430.381080844smilesCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1formulaC29H50O2inchiInChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26,30-31H,2-21H2,1H3/b23-22+inchikeyMCDSNVQSEUOTPK-GHVJWSGMSA-Npolar_surface_area40.46refractivity137.4polarizability58.77rotatable_bond_count21acceptor_count2donor_count2physiological_charge0formal_charge0Specdb::MsMs77973Specdb::MsMs77974Specdb::MsMs77975Specdb::MsMs138219Specdb::MsMs138220Specdb::MsMs138221Specdb::MsMs3597112Specdb::MsMs3597113Specdb::MsMs3597114Specdb::MsMs3597115Specdb::MsMs3597116Specdb::MsMs3597117AmaranthType 1specificAmaranthus3564Annual wild riceType 1specificZizania aquatica75727BarleyType 1specificHordeum vulgare4513Breakfast cerealType 2specific19.55763219.55763244619.557632446mg/100 gBulgurType 2specificCereals and cereal productsUnknowngenericCommon buckwheatType 1specificFagopyrum esculentum3617Common wheatType 1specificTriticum aestivum45653.4359813.4359813933.435981393mg/100 gCornType 1specificZea mays4577FlourType 2specificHard wheatType 1specificTriticum durum4567MilletType 1specificPanicum miliaceum4540OatType 1specificAvena sativa4498Oriental wheatType 1specificTriticum turanicum376534QuinoaType 1specificChenopodium quinoa63459Red riceType 1specificOryza rufipogon4529RiceType 1specificOryza sativa4530RyeType 1specificSecale cereale4550SorghumType 1specificSorghum bicolor4558Soy beanType 1specificGlycine max3847SpeltType 1specificTriticum spelta58933Tartary buckwheatType 1specificFagopyrum tataricum62330TeffType 1specificEragrostis tef110835TriticaleType 1specificX Triticosecale rimpauiWheatType 1specificTriticum4564Wild riceType 1specificZizania15949