Basic information
- CAS
86321-28-0- Standard SMILES
COc1cc(CCC(=O)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
KYERCTIKYSSKPA-JHZZJYKESA-N- Molecular formula
- C16H20O10
- Average molar mass
- 372.32 g/mol
- Monoisotopic mass
- 372.10564683
Overview
Dihydroferulic acid 4-O-glucuronide is a glycoside.
Names & identifiers
- Preferred name
- Dihydroferulic acid 4-O-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- Dihydro Ferulic Acid 4-O-β-D-Glucuronide
- Molecular formula
- C16H20O10
- Molecular weight
- 372.32
Names & synonyms
Dihydroferulic acid 4-O-glucuronide86321-28-0(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, 4-(2-carboxyethyl)-2-methoxyphenyl(2S,3S,4S,5R,6S)-6-(4-(2-carboxyethyl)-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acidRefChem:133818Dihydro Ferulic Acid 4-O-beta-D-Glucuronide(2S,3S,4S,5R,6S)-6-(4-(2-Carboxyethyl)-2-methoxyphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidDihydro Ferulic Acid 4-O-Beta-D-Glucuronide Dilithium Saltorb3179798SCHEMBL30217504CHEBI:174946
Show more names
Dihydro Ferulic Acid 4-O-β-D-GlucuronideDihydro Ferulic Acid 4-O-β-D-Glucuronide Dilithium Saltβ-D-Glucopyranosiduronic acid, 4-(2-carboxyethyl)-2-methoxyphenyl
DTXSID9010067074-(2-carboxyethyl)-2-methoxyphenyl beta-D-glucopyranosiduronic acidQ59348129(2S,3S,4S,5R,6S)-6-(4-(2-Carboxyethyl)-2-methoxyphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylicacid
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 497
Physicochemical properties
- Melting point
- 99 °C · >99°C (dec.)
- Boiling point
- 667.6 · 667.6±55.0 °C(Predicted)
- Density
- 1.563 · 1.563±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Room Temperature, under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated), Water
- form
- Solid
- pka
- 2.79 · 2.79±0.70(Predicted)
- color
- White to Light Orange
- Stability
- Hygroscopic
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesDihydro Ferulic Acid 4-O-β-D-Glucuronide is a metabolite profiling of hydroxycinnamate derivative in plasma and urine after the ingestion of coffee by humans: identification of biomarkers of coffee consumption.
UsesA metabolite profiling of hydroxycinnamate derivative in plasma and urine after the ingestion of coffee by humans: identification of biomarkers of coffee consumption.
Suppliers6 total
Clearsynth Labs Limited+91-22-26355700 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Additional notes
DefinitionChEBI: Dihydroferulic acid 4-O-glucuronide is a glycoside.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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