trans-Resveratrol 3-O-glucuronide
Showing entry for trans-Resveratrol 3-O-glucuronide
Identification
- PhytoHub ID
- PHUB001411
- Name
- trans-Resveratrol 3-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 404.371
- Monoisotopic Mass
- 404.110732224
- Chemical Formula
- C20H20O9
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
- InChI Key
- QWSAYEBSTMCFKY-OTPOQTMVSA-N
- InChI Identifier
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
- SMILES
O[C@H]1[C@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
- Structure
Structure for trans-Resveratrol 3-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 8.29e-01 g/l
- LogS (ALOGPS)
- -2.69
- LogP (ALOGPS)
- 1.31
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 156.91
- Refractivity
- 99.46729999999998
- Polarizability
- 39.60577859878347
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267715644625
- pKa (strongest acidic)
- 3.135361544264777
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | |
|---|---|---|---|---|
| Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
| Piceid (trans-) | 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)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Resveratrol (trans-) | trans-Resveratrol 3-O-glucuronide | human in vitro (human) in vitro (rat) mouse pig rat wolf zebrafish | adipose tissue, aorta tissue, cerebellum, colon tissue, colorectal tissue, duodenum tissue, heart, hepatocytes, ileum tissue, kidneys, LDL, liver, plasma, stomach, urinary bladder, urine | host metabolism | 1h-3h | 200-500 nmol/L | Not Available | C20H20O9 | 404.110732224 | Publications | |||
| Piceid (trans-) | trans-Resveratrol 3-O-glucuronide | human | plasma | host metabolism | 5h-8h | 50-200 nmol/L | Not Available | C20H20O9 | 404.110732224 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|