1.0 2010-04-08 22:12:51 UTC 2025-11-19 01:52:12 UTC FDB017122 Catechin 3',5-diglucoside Isolated from commercial rhubarb Rheum subspecies Catechin 3',5-diglucoside is found in green vegetables. Catechin 3',5-diglucoside Catechin 5,3'-di-O-beta-D-glucopyranoside C27H34O16 614.5493 614.18468504 2-{[3,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[3,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 105330-54-9 OCC1OC(OC2=CC(O)=CC3=C2CC(O)C(O3)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-13(32)25(39-14)9-1-2-12(31)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2 LCSWUKTXJWVVJX-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Catechins Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Chromane Ether Flavan Flavan-3-ol Flavonoid o-glycoside Flavonoid-3p-o-glycoside Flavonoid-5-o-glycoside Glycosyl compound Hydrocarbon derivative Hydroxyflavonoid 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 logp -1.46 ALOGPS logs -2.04 ALOGPS solubility 5.57e+00 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 9.42 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-{[3,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 614.5493 ChemAxon mono_mass 614.18468504 ChemAxon smiles OCC1OC(OC2=CC(O)=CC3=C2CC(O)C(O3)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C27H34O16 ChemAxon inchi InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-13(32)25(39-14)9-1-2-12(31)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2 ChemAxon inchikey LCSWUKTXJWVVJX-UHFFFAOYSA-N ChemAxon polar_surface_area 268.68 ChemAxon refractivity 138.29 ChemAxon polarizability 58.49 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 64092 Specdb::MsMs 64093 Specdb::MsMs 64094 Specdb::MsMs 121152 Specdb::MsMs 121153 Specdb::MsMs 121154 Specdb::MsMs 2707988 Specdb::MsMs 2707989 Specdb::MsMs 2707990 Specdb::MsMs 3000739 Specdb::MsMs 3000740 Specdb::MsMs 3000741 Specdb::NmrOneD 23902 Specdb::NmrOneD 23903 Specdb::NmrOneD 23904 Specdb::NmrOneD 23905 Specdb::NmrOneD 23906 Specdb::NmrOneD 23907 Specdb::NmrOneD 23908 Specdb::NmrOneD 23909 Specdb::NmrOneD 23910 Specdb::NmrOneD 23911 Specdb::NmrOneD 23912 Specdb::NmrOneD 23913 Specdb::NmrOneD 23914 Specdb::NmrOneD 23915 Specdb::NmrOneD 23916 Specdb::NmrOneD 23917 Specdb::NmrOneD 23918 Specdb::NmrOneD 23919 Specdb::NmrOneD 23920 Specdb::NmrOneD 23921 Specdb::CMs 16855 Specdb::CMs 45608 Specdb::CMs 531023 Specdb::CMs 531024 Specdb::CMs 531025 Specdb::CMs 531026 Specdb::CMs 531027 Specdb::CMs 531028 Specdb::CMs 531029 Specdb::CMs 531030 Specdb::CMs 531031 Specdb::CMs 531032 Specdb::CMs 531033 Specdb::CMs 531034 Specdb::CMs 531035 Specdb::CMs 531036 Specdb::CMs 531037 Specdb::CMs 531038 Specdb::CMs 531039 Specdb::CMs 531040 Specdb::CMs 531041 Specdb::CMs 531042 Specdb::CMs 531043 Specdb::CMs 531044 Specdb::CMs 531045 HMDB0037951 Green vegetables Unknown generic