Basic information
- CAS
328006-77-5- Standard SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
LBJLXDMWOKJIPQ-JENRNSKYSA-N- Molecular formula
- C21H18O13
- Average molar mass
- 478.4 g/mol
- Monoisotopic mass
- 478.07474062
Names & identifiers
- Preferred name
- Quercetin-3'-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
Names & synonyms
quercetin-3'-glucuronideQuercetin 3'-o-glucuronideQuercetin 3'-glucuronideHMDB41769328006-77-5UNII-RW0082ZDT2RW0082ZDT2Quercetin 3'-o-beta-glucuronide(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy)oxane-2-carboxylic acidQUERCETIN 3'-O-.BETA.-GLUCURONIDE2-Hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranosiduronic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
Show more names
beta-D-Glucopyranosiduronic acid, 2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-HYDROXY-5-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL2-HYDROXY-5-(3,5,7-TRIHYDROXY-4-OXO-4H-CHROMEN-2-YL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID3,4,5-Trihydroxy-6-(2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy)oxane-2-carboxylate3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylateRefChem:178114Quercetin-3'-O-glucuronide(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)oxane-2-carboxylic acid
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 829
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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