Summary

SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
InChI: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
InChIKey: DUBCCGAQYVUYEU-ZUGPOPFOSA-N
DeepSMILES: OcccO)ccc6)occc6=O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O
Scaffold Graph/Node/Bond level: O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Scaffold Graph level: CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Functional groups: cO; coc; c=O; cO[C@@H](C)OC; CC(=O)O; CO

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols

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Synonymous chemical names:
quercetin 3-o-beta-d-glucuronide, Querciturone, Quercetin-3-o-beta-D-glucuronide, Quercetin-3-glucuronide, quercetin-3-o-beta-d-glucuronide, Miquelianin, quercetin-3-glucuronide, quercetin 3-glucuronide, querciturone, miquelianin

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External chemical identifiers:
CID:CID_5274585; ChEMBL:CHEMBL520546; ChEBI:CHEBI:66395; ZINC:ZINC000013515662; FDASRS:RY36PD0CQ2; SureChEMBL:SCHEMBL578422; MolPort-001-740-497

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Chemical structure download