1.0 2010-04-08 22:05:03 UTC 2019-11-26 02:56:37 UTC FDB001643 ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin can be found in peach, which makes ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin a potential biomarker for the consumption of this food product. C30H24O11 560.505 560.13186161 (5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol (5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 135820-74-5 O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C1=C(O[C@]3(OC4=C(C1[C@@H]3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26?,27+,29-,30+/m0/s1 MXKKFADFYXJREN-YBYURAQPSA-N belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Biflavonoids and polyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids A-type proanthocyanidins Alkyl aryl ethers Benzene and substituted derivatives Catechins Catechols Hydrocarbon derivatives Ketals Oxacyclic compounds Polyols Pyranochromenes Pyranoflavonoids Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid A-type proanthocyanidin Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Bi- and polyflavonoid skeleton Catechin Catechol Chromane Ether Flavan Flavan-3-ol Hydrocarbon derivative Hydroxyflavonoid Ketal Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Proanthocyanidin Pyranochromene Pyranoflavonoid Secondary alcohol logp 2.61 ALOGPS logs -3.80 ALOGPS solubility 8.89e-02 g/l ALOGPS logp 3.89 ChemAxon pka_strongest_acidic 8.75 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol ChemAxon average_mass 560.505 ChemAxon mono_mass 560.13186161 ChemAxon smiles O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C1=C(O[C@]3(OC4=C(C1[C@@H]3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O ChemAxon formula C30H24O11 ChemAxon inchi InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26?,27+,29-,30+/m0/s1 ChemAxon inchikey MXKKFADFYXJREN-YBYURAQPSA-N ChemAxon polar_surface_area 189.53 ChemAxon refractivity 142.22 ChemAxon polarizability 55.5 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82227 Specdb::MsMs 82228 Specdb::MsMs 82229 Specdb::MsMs 143532 Specdb::MsMs 143533 Specdb::MsMs 143534 Specdb::MsMs 3597950 Specdb::MsMs 3597951 Specdb::MsMs 3597952 Specdb::MsMs 3597953 Specdb::MsMs 3597954 Specdb::MsMs 3597955 Peach Type 1 specific Prunus persica 3760