Ferulic acid-4'-O-glucuronide
Basic information
- CAS
86321-24-6- Standard SMILES
COc1cc(C=CC(=O)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
TWSIWBHKRJLZCF-JHZZJYKESA-N- Molecular formula
- C16H18O10
- Average molar mass
- 370.31 g/mol
- Monoisotopic mass
- 370.08999677
Names & identifiers
- Preferred name
- Ferulic acid-4'-O-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethenyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- 4-(2-Carboxyethenyl)-2-Methoxyphenyl β-D-Glucopyranosiduronic Acid
- Molecular formula
- C16H18O10
- Molecular weight
- 370.31
Names & synonyms
Ferulic acid-4'-O-glucuronide875NTZ84Y9AKOS0302548574-(2-Carboxyethenyl)-2-methoxyphenyl beta-D-Glucopyranosiduronic Acidbeta-D-Glucopyranosiduronic acid, 4-(2-carboxyethenyl)-2-methoxyphenylFerulic Acid-β-O-β-D-GlucuronideFerulic Acid 4-O-β-D-GlucuronideFerulic Acid 4-O-β-D-Glucuronide Disodium SaltFerulic Acid 4-O-β-D-Glucuronide, CAS 86321-24-6Ferulic Acid 4-O-beta-D-Glucuronide Disodium Salt4-(2-Carboxyethenyl)-2-Methoxyphenyl β-D-Glucopyranosiduronic Acidβ-D-Glucopyranosiduronic acid, 4-(2-carboxyethenyl)-2-methoxyphenyl
Database identifiers
- CAS
86321-24-6- PubChem CID
- 187484
- UNII
- 875NTZ84Y9
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 535
Physicochemical properties
- Melting point
- 198 °C · >198°C (dec.)
- Boiling point
- 695 · 695.0±55.0 °C(Predicted)
- Density
- 1.611 · 1.611±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Water (Slightly)
- form
- Solid
- pka
- 2.77 · 2.77±0.70(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesFerulic Acid 4-O-β-D-Glucuronide is a metabolite of Ferulic Acid (F308910) and Caffeic Acid (C080000). Ferulic Acid 4-O-β-D-Glucuronide is one of the circulating metabolites in human plasma after coffee consumption.
Additional notes
DefinitionChEBI: Ferulic acid 4-glucuronide is a glycoside.
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