trans-deoxyrhapontigenin-3-O-β-d-glucuronide
Showing entry for trans-deoxyrhapontigenin-3-O-β-d-glucuronide
Identification
- PhytoHub ID
- PHUB001536
- Name
- trans-deoxyrhapontigenin-3-O-β-d-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-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
- InChI Key
- ZZMHKHZZOZCSGX-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C21H22O9/c1-28-14-6-4-11(5-7-14)2-3-12-8-13(22)10-15(9-12)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
[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(OC)C=C1
- Structure
Structure for trans-deoxyrhapontigenin-3-O-β-d-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 5.29e-01 g/l
- LogS (ALOGPS)
- -2.90
- LogP (ALOGPS)
- 1.57
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 145.91
- Refractivity
- 103.94959999999998
- Polarizability
- 41.91480557092812
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267715644625
- pKa (strongest acidic)
- 3.1353618053377543
- 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 | |
|---|---|---|---|---|
| Deoxyrhapontin | 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)
No food source information available of its precursor(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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Deoxyrhapontin | trans-deoxyrhapontigenin-3-O-β-d-glucuronide | Streptomyces sp - M52104 (in vitro) | Not Available | host metabolism | Not Available | Not Available | Not Available | C21H22O9 | 418.126382288 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|