1.0 2010-04-08 22:12:51 UTC 2019-11-26 03:14:14 UTC FDB017120 Catechin 7-glucoside Isolated from commercial rhubarb (Rheum subspecies,) and azuki bean (Vigna angularis). Catechin 7-glucoside is found in many foods, some of which are barley, green vegetables, adzuki bean, and pulses. (+)-catechin 7-O-beta-D-xyloside Catechim 7-O-beta-D-xyloside Catechin 7-glucoside Catechin 7-O-beta-D-glucopyranoside Catechin 7-O-beta-D-xyloside C21H24O11 452.4087 452.13186161 2-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 65597-47-9 OCC1OC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2 VLFIBROLAXKPQK-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Benzene and substituted derivatives Catechins Catechols Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Catechol Chromane Ether Flavan Flavan-3-ol Flavonoid-7-o-glycoside Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp -0.54 ALOGPS logs -2.35 ALOGPS solubility 2.00e+00 g/l ALOGPS melting_point Mp 214-216° logp -0.47 ChemAxon pka_strongest_acidic 9.04 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 452.4087 ChemAxon mono_mass 452.13186161 ChemAxon smiles OCC1OC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C21H24O11 ChemAxon inchi InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2 ChemAxon inchikey VLFIBROLAXKPQK-UHFFFAOYSA-N ChemAxon polar_surface_area 189.53 ChemAxon refractivity 106.14 ChemAxon polarizability 43.65 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9521 Specdb::MsMs 9522 Specdb::MsMs 9523 Specdb::MsMs 16193 Specdb::MsMs 16194 Specdb::MsMs 16195 Specdb::MsMs 2310342 Specdb::MsMs 2310343 Specdb::MsMs 2310344 Specdb::MsMs 2655689 Specdb::MsMs 2655690 Specdb::MsMs 2655691 Specdb::NmrOneD 23862 Specdb::NmrOneD 23863 Specdb::NmrOneD 23864 Specdb::NmrOneD 23865 Specdb::NmrOneD 23866 Specdb::NmrOneD 23867 Specdb::NmrOneD 23868 Specdb::NmrOneD 23869 Specdb::NmrOneD 23870 Specdb::NmrOneD 23871 Specdb::NmrOneD 23872 Specdb::NmrOneD 23873 Specdb::NmrOneD 23874 Specdb::NmrOneD 23875 Specdb::NmrOneD 23876 Specdb::NmrOneD 23877 Specdb::NmrOneD 23878 Specdb::NmrOneD 23879 Specdb::NmrOneD 23880 Specdb::NmrOneD 23881 Specdb::CMs 13067 Specdb::CMs 45607 Specdb::CMs 171202 HMDB37949 28117 #<Reference:0x000055ce31f41578> Adzuki bean Type 1 specific Vigna angularis 3914 Barley Type 1 specific Hordeum vulgare 4513 Green vegetables Unknown generic Pulses Unknown generic