Identification

PhytoHub ID
PHUB001481
Name
resveratrol-3-O-glucuronide
Systematic Name
Not Available
Synonyms
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-2-car
  • trans-resveratrol-3-O-β-D-glucuronide
CAS Number
Not Available
Average Mass
404.371
Monoisotopic Mass
404.110732224
Chemical Formula
C20H20O9
IUPAC Name
3,4,5-trihydroxy-6-{3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
InChI Key
QWSAYEBSTMCFKY-OWOJBTEDNA-N
InChI Identifier
InChI=1/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+
SMILES
[H]\C(=C(\[H])C1=CC(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(O)C=C1
Structure

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
156.90999999999997
Refractivity
99.46729999999998
Polarizability
39.91111517508056
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 PhytochemicalFamilyClassSub-class
Piceid (trans-)PolyphenolsStilbenesNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Piceid (trans-) resveratrol-3-O-glucuronidehuman in vitro (human) rat zebrafishCaco-2 cells, plasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC20H20O9404.110732224 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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