1.0 2010-04-08 22:04:30 UTC 2025-11-18 22:16:45 UTC FDB000273 5-8'-Benzofuran dehydrodiferulic acid 5-8'-benzofuran dehydrodiferulic acid is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5-8'-benzofuran dehydrodiferulic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5-8'-benzofuran dehydrodiferulic acid can be found in a number of food items such as hard wheat, common wheat, corn, and rye, which makes 5-8'-benzofuran dehydrodiferulic acid a potential biomarker for the consumption of these food products. C20H18O8 386.3521 386.100167552 5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1 InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+ JTHPLBUVRLOJBB-ZZXKWVIFSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Benzofurans Carbonyl compounds Carboxylic acids Coumarans Coumaric acids and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives Lignans, neolignans and related compounds Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Styrenes 1-hydroxy-2-unsubstituted benzenoid 2-arylbenzofuran flavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzofuran Carbonyl group Carboxylic acid Carboxylic acid derivative Coumaran Coumaric acid or derivatives Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Neolignan skeleton Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Styrene benzofurans logp 2.99 ALOGPS logs -3.97 ALOGPS solubility 4.16e-02 g/l ALOGPS logp 2.56 ChemAxon pka_strongest_acidic 3.17 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid ChemAxon average_mass 386.3521 ChemAxon mono_mass 386.100167552 ChemAxon smiles COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1 ChemAxon formula C20H18O8 ChemAxon inchi InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+ ChemAxon inchikey JTHPLBUVRLOJBB-ZZXKWVIFSA-N ChemAxon polar_surface_area 122.52 ChemAxon refractivity 98.11 ChemAxon polarizability 38.68 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61233 Specdb::MsMs 61234 Specdb::MsMs 61235 Specdb::MsMs 117720 Specdb::MsMs 117721 Specdb::MsMs 117722 Specdb::MsMs 3596953 Specdb::MsMs 3596954 Specdb::MsMs 3596955 Specdb::MsMs 3596956 Specdb::MsMs 3596957 Specdb::MsMs 3596958 Common wheat Type 1 specific Triticum aestivum 4565 3.306 3.305999994 3.305999994 mg/100 g Corn Type 1 specific Zea mays 4577 2.80188 2.801880121 2.801880121 mg/100 g Hard wheat Type 1 specific Triticum durum 4567 0.2158 0.215800002 0.215800002 mg/100 g Rye Type 1 specific Secale cereale 4550 4.373645 7.635789495 1.111500025 mg/100 g Semolina Type 2 specific 8.235064 8.235064161 8.235064161 mg/100 g