Mono-hydroxylated pterostilbene glucuronide
Showing entry for Mono-hydroxylated pterostilbene glucuronide
Identification
- PhytoHub ID
- PHUB001520
- Name
- Mono-hydroxylated pterostilbene glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 448.424
- Monoisotopic Mass
- 448.136946973
- Chemical Formula
- C22H24O10
- IUPAC Name
- 6-{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- LPRSJGJBLFALLO-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C22H24O10/c1-29-13-7-12(8-14(10-13)30-2)4-3-11-5-6-16(15(23)9-11)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h3-10,17-20,22-26H,1-2H3,(H,27,28)/b4-3+
- SMILES
COC1=CC(\C=C\C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(OC)=C1
- Structure
Structure for Mono-hydroxylated pterostilbene glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 3.49e-01 g/l
- LogS (ALOGPS)
- -3.11
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 155.14000000000001
- Refractivity
- 110.41279999999998
- Polarizability
- 45.0616573559199
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.686827975281513
- pKa (strongest acidic)
- 3.071607323395726
- 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-hydroxylated pterostilbene glucuronide | mouse | urine | host metabolism | Not Available | Not Available | Not Available | C22H24O10 | 448.136946973 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|