Epicatechin 5-O-glucuronide
Basic information
- CAS
223614-70-8- Standard SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@@H](O)[C@@H](c2ccc(O)c(O)c2)O3)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
KGLMKAPOVXBIJB-CVPXIJHMSA-N- Molecular formula
- C21H22O12
- Average molar mass
- 466.4 g/mol
- Monoisotopic mass
- 466.11112613
Names & identifiers
- Preferred name
- Epicatechin 5-O-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- Epicatechin 5-O-β-D-glucuronide
- Molecular formula
- C21H22O12
- Molecular weight
- 466.39
Names & synonyms
223614-70-8Epicatechin 5-O-?-D-glucuronideEpicatechin 5-O-glucuronide(2S,3S,4S,5R,6S)-6-(((2R,3R)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxychroman-5-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidEpicatechin 5-O-β-D-glucuronideβ-D-Glucopyranosiduronic acid, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-5-yl
Database identifiers
- CAS
223614-70-8- PubChem CID
- 10096065
- Nikkaji
- J1.061.270E
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 692
Physicochemical properties
- Boiling point
- 897.4 · 897.4±65.0 °C(Predicted)
- Density
- 1.763 · 1.763±0.06 g/cm3(Predicted)
- pka
- 2.76 · 2.76±0.70(Predicted)
Chemistry & industry
Applications
UsesEpicatechin 5-O-β-D-glucuronide is a product from the metabolism of [2-14C](-)-epicatechin ingested by rats. Endothelial cells contributes significantly to metabolism of Epicatechin 5-O-β-D-glucuronide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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