1.0 2010-04-08 22:04:39 UTC 2020-02-24 19:10:11 UTC FDB000634 Kaempferol 3-glucuronide Isolated from the leaves of Euphorbia lathyris, Euphorbia cyparissias, Anemone alpina and Phaseolus vulgaris (kidney bean) and many other plants [CCD]. Kaempferol 3-glucuronide is found in many foods, some of which are dill, fennel, strawberry, and green bean. Kaempferol 3-glucuronide Kaempferol 3-O-glucuronide C21H18O12 462.3604 462.07982604 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 22688-78-4 OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30) FNTJVYCFNVUBOL-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Flavonoid-3-O-glucuronides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Flavone Flavonoid-3-o-glucuronide Flavonoid-3-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 1.40 ALOGPS logs -2.37 ALOGPS solubility 1.96e+00 g/l ALOGPS melting_point Mp 189-190.5° logp 0.48 ChemAxon pka_strongest_acidic 2.71 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 462.3604 ChemAxon mono_mass 462.07982604 ChemAxon smiles OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O ChemAxon formula C21H18O12 ChemAxon inchi InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30) ChemAxon inchikey FNTJVYCFNVUBOL-UHFFFAOYSA-N ChemAxon polar_surface_area 203.44 ChemAxon refractivity 107.16 ChemAxon polarizability 42.39 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9221 Specdb::MsMs 9222 Specdb::MsMs 9223 Specdb::MsMs 11033 Specdb::MsMs 11034 Specdb::MsMs 11035 Specdb::MsMs 15893 Specdb::MsMs 15894 Specdb::MsMs 15895 Specdb::MsMs 17705 Specdb::MsMs 17706 Specdb::MsMs 17707 Specdb::MsMs 2226233 Specdb::MsMs 2228491 Specdb::MsMs 2228549 Specdb::MsMs 2230877 Specdb::MsMs 2231018 Specdb::MsMs 2231912 Specdb::MsMs 2232307 Specdb::MsMs 2233205 Specdb::MsMs 2233414 Specdb::MsMs 2235506 Specdb::MsMs 2252676 Specdb::MsMs 2253796 Specdb::MsMs 2254557 Specdb::CMs 19548 Specdb::CMs 41408 Specdb::CMs 125341 Specdb::CMs 157614 Specdb::CMs 157616 Specdb::CMs 157618 Specdb::CMs 157620 Specdb::CMs 172344 Specdb::CMs 280185 Specdb::CMs 918348 Specdb::CMs 918349 Specdb::CMs 918350 Specdb::CMs 918351 Specdb::CMs 918352 Specdb::CMs 918353 Specdb::CMs 918354 Specdb::CMs 918355 Specdb::CMs 918356 Specdb::CMs 918357 Specdb::CMs 918358 Specdb::CMs 918359 Specdb::CMs 918360 Specdb::CMs 918361 Specdb::CMs 918362 Specdb::CMs 918363 HMDB29500 #<Reference:0x000055ce3213bd38> Blackberry Type 1 specific Rubus 5.6 5.6 5.6 mg/100 g Chicory Type 1 specific Cichorium intybus 13427 Common bean Type 1 specific Phaseolus vulgaris 3885 0.08 0.08 0.08 mg/100 g Dill Type 1 specific Anethum graveolens 40922 Endive Type 1 specific Cichorium endivia 114280 16.715192 18.504231215 14.926153183 mg/100 g Fennel Type 1 specific Foeniculum vulgare 48038 Green bean Type 1 specific Phaseolus vulgaris 3885 0.08 0.08 0.08 mg/100 g Lettuce Type 1 specific Lactuca sativa 4236 0.0 0.0 0.0 mg/100 g Mung bean Type 1 specific Vigna radiata 157791 Pulses Unknown generic Red raspberry Type 1 specific Rubus idaeus 32247 0.206923 0.206923078 0.206923078 mg/100 g Sacred lotus Type 1 specific Nelumbo nucifera 4432 Strawberry Type 1 specific Fragaria X ananassa 3747 0.20088 0.200880389 0.200880389 mg/100 g Tropical highland blackberry Type 1 specific Rubus adenotrichos 5.6 5.6 5.6 mg/100 g Yellow wax bean Type 1 specific Phaseolus vulgaris 3885 UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7