1.0 2010-04-08 22:15:46 UTC 2019-11-26 03:20:31 UTC FDB021542 Foeniculoside III Constituent of the fruit of Foeniculum vulgare (fennel). Foeniculoside III is found in fennel and herbs and spices. Foeniculoside III C54H52O19 1004.9793 1004.310279482 2-({4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 2-({4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 168010-12-6 OCC1OC(OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3)C(=C2)C2C(OC3=C2C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(16-32(60)18-34)42-43-36(20-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(43)71-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)15-33(61)19-37(41)70-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1+ VAKPECSFQPSYGO-DAFODLJHSA-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 1-hydroxy-4-unsubstituted benzenoids 1-phenylcoumarans Acetals Alkyl aryl ethers Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Stilbene glycosides Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-phenylcoumaran 2-arylbenzofuran flavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Coumaran Ether Glycosyl compound Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Stilbene Stilbene glycoside Styrene logp 3.51 ALOGPS logs -4.44 ALOGPS solubility 3.66e-02 g/l ALOGPS logp 3.98 ChemAxon pka_strongest_acidic 8.75 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1004.9793 ChemAxon mono_mass 1004.310279482 ChemAxon smiles OCC1OC(OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3)C(=C2)C2C(OC3=C2C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C54H52O19 ChemAxon inchi InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(16-32(60)18-34)42-43-36(20-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(43)71-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)15-33(61)19-37(41)70-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1+ ChemAxon inchikey VAKPECSFQPSYGO-DAFODLJHSA-N ChemAxon polar_surface_area 318.37 ChemAxon refractivity 256.91 ChemAxon polarizability 101.55 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 308155 Specdb::MsMs 308156 Specdb::MsMs 308157 Specdb::MsMs 352276 Specdb::MsMs 352277 Specdb::MsMs 352278 Specdb::MsMs 2749567 Specdb::MsMs 2749568 Specdb::MsMs 2749569 Specdb::MsMs 2928568 Specdb::MsMs 2928569 Specdb::MsMs 2928570 HMDB41557 #<Reference:0x000055ce32254418> Fennel Type 1 specific Foeniculum vulgare 48038 Herbs and Spices Unknown generic