1.0 2010-04-08 22:13:20 UTC 2019-11-26 03:15:17 UTC FDB017823 Quercetin 3-[glucosyl-(1->?)-glucuronide] Isolated from leaves of fennel (Foeniculum vulgare). Quercetin 3-[glucosyl-(1->?)-glucuronide] is found in herbs and spices and bilberry. 3,3',4',5,7-Pentahydroxyflavone 3-O-[b-D-glucopyranosyl-(1->?)-b-D-glucuronopyranoside] Nelumboside Quercetin 3-[glucosyl-(1->?)-glucuronide] Quercetin 3-O-[b-D-glucopyranosyl-(1->?)-b-D-glucuronopyranoside] C27H28O18 640.5004 640.127564092 (2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid (2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 93252-57-4 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1 RFPZGZUMXXMVEL-UBSYNHCDSA-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Catechols Chromones Disaccharides Fatty acyl glycosides of mono- and disaccharides Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Catechol Chromone Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Flavone Flavonoid-3-o-glucuronide Flavonoid-3-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.38 ALOGPS logs -1.89 ALOGPS solubility 8.31e+00 g/l ALOGPS melting_point Mp 174-175° logp -1.6 ChemAxon pka_strongest_acidic 2.83 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac (2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 640.5004 ChemAxon mono_mass 640.127564092 ChemAxon smiles OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C27H28O18 ChemAxon inchi InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1 ChemAxon inchikey RFPZGZUMXXMVEL-UBSYNHCDSA-N ChemAxon polar_surface_area 302.82 ChemAxon refractivity 141.56 ChemAxon polarizability 58.71 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68799 Specdb::MsMs 68800 Specdb::MsMs 68801 Specdb::MsMs 126912 Specdb::MsMs 126913 Specdb::MsMs 126914 Specdb::MsMs 2453584 Specdb::MsMs 2453585 Specdb::MsMs 2453586 Specdb::MsMs 2484969 Specdb::MsMs 2484970 Specdb::MsMs 2484971 Specdb::CMs 23100 Specdb::CMs 604502 Specdb::CMs 604503 Specdb::CMs 604504 Specdb::CMs 604505 Specdb::CMs 604506 Specdb::CMs 604507 Specdb::CMs 604508 Specdb::CMs 604509 Specdb::CMs 604510 Specdb::CMs 604511 Specdb::CMs 604512 Specdb::CMs 604513 Specdb::CMs 604514 Specdb::CMs 604515 Specdb::CMs 604516 Specdb::CMs 604517 Specdb::CMs 604518 Specdb::CMs 604519 Specdb::CMs 604520 Specdb::CMs 604521 Specdb::CMs 604522 Specdb::CMs 604523 Specdb::CMs 604524 Specdb::CMs 604525 Specdb::NmrOneD 26762 Specdb::NmrOneD 26763 Specdb::NmrOneD 26764 Specdb::NmrOneD 26765 Specdb::NmrOneD 26766 Specdb::NmrOneD 26767 Specdb::NmrOneD 26768 Specdb::NmrOneD 26769 Specdb::NmrOneD 26770 Specdb::NmrOneD 26771 Specdb::NmrOneD 26772 Specdb::NmrOneD 26773 Specdb::NmrOneD 26774 Specdb::NmrOneD 26775 Specdb::NmrOneD 26776 Specdb::NmrOneD 26777 Specdb::NmrOneD 26778 Specdb::NmrOneD 26779 Specdb::NmrOneD 26780 Specdb::NmrOneD 26781 HMDB38464 #<Reference:0x000055ce328b6e50> Bilberry Type 1 specific Vaccinium myrtillus 180763 Herbs and Spices Unknown generic