metabolite

Showing entry for resveratrol-3-O-glucuronide

Identification

PhytoHub ID
PHUB001481
Name
resveratrol-3-O-glucuronide
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-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
InChI Key
QWSAYEBSTMCFKY-OWOJBTEDSA-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+
SMILES
OC1C(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)OC(C(O)C1O)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D 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)
-3.686826771564462
pKa (strongest acidic)
3.135361544264777
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Piceid (trans-)PolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Piceid (trans-) resveratrol-3-O-glucuronidehuman in vitro (human) rat zebrafishCaco-2 cells, plasma, urine Publications
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