Mono-demethylated pterostilbene glucuronide
Showing entry for Mono-demethylated pterostilbene glucuronide
Identification
- PhytoHub ID
- PHUB001517
- Name
- Mono-demethylated pterostilbene glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 418.398
- Monoisotopic Mass
- 418.126382288
- Chemical Formula
- C21H22O9
- IUPAC Name
- 3,4,5-trihydroxy-6-{4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
- InChI Key
- HVYISRZGDXLKTJ-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C21H22O9/c1-28-15-9-12(8-13(22)10-15)3-2-11-4-6-14(7-5-11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+
- SMILES
COC1=CC(\C=C\C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(O)=C1
- Structure
Structure for Mono-demethylated pterostilbene glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 4.92e-01 g/l
- LogS (ALOGPS)
- -2.93
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 145.91
- Refractivity
- 103.94959999999998
- Polarizability
- 42.18361309661701
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267613833194
- pKa (strongest acidic)
- 3.2601836965025504
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Stilbene metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Pterostilbene | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Pterostilbene | Blueberry | Fruit, Berries | Publications | Show | |
| Pterostilbene | Coffee | Coffee and coffee products | Publications | Show | |
| Pterostilbene | Deerberry | Fruit, Berries | Publications | Show | |
| Pterostilbene | Grape juice | Beverages, Non-alcoholic | Publications | Show | |
| Pterostilbene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | Green tea | Teas and herbal teas | Publications | Show | |
| Pterostilbene | Red champagne | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | Red wine | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | White champagne | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | White wine | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pterostilbene | Mono-demethylated pterostilbene glucuronide | mouse | urine | host metabolism | Not Available | Not Available | Not Available | C21H22O9 | 418.126382288 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|