1.0 2010-04-08 22:07:11 UTC 2019-11-26 03:01:10 UTC FDB006527 Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside can be found in common bean, which makes kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product. C33H40O21 772.6581 772.206208342 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(49-32-27(46)24(43)20(39)16(8-35)52-32)6-14(18)50-29(30)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1 XQMSVCWAXNJPDA-GZIDCZEMSA-N belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Psoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Alkyl chlorides Benzenoids Benzofurans Chlorohydrins Furans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Organochlorides Oxacyclic compounds Pyranones and derivatives Secondary alcohols 1-benzopyran Alcohol Alkyl aryl ether Alkyl chloride Alkyl halide Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Chlorohydrin Ether Furan Halohydrin Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organooxygen compound Oxacycle Psoralen Pyran Pyranone Secondary alcohol logp -1.04 ALOGPS logs -1.91 ALOGPS solubility 9.51e+00 g/l ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 8.1 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 772.6581 ChemAxon mono_mass 772.206208342 ChemAxon smiles OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C33H40O21 ChemAxon inchi InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(49-32-27(46)24(43)20(39)16(8-35)52-32)6-14(18)50-29(30)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1 ChemAxon inchikey XQMSVCWAXNJPDA-GZIDCZEMSA-N ChemAxon polar_surface_area 344.67 ChemAxon refractivity 171.85 ChemAxon polarizability 73.27 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91896 Specdb::MsMs 91897 Specdb::MsMs 91898 Specdb::MsMs 155388 Specdb::MsMs 155389 Specdb::MsMs 155390 Specdb::MsMs 3603017 Specdb::MsMs 3603018 Specdb::MsMs 3603019 Specdb::MsMs 3603020 Specdb::MsMs 3603021 Specdb::MsMs 3603022 Common bean Type 1 specific Phaseolus vulgaris 3885