metabolite

Showing entry for ε-viniferin glucuronide

Identification

PhytoHub ID
PHUB001555
Name
ε-viniferin glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
630.602
Monoisotopic Mass
630.173726406
Chemical Formula
C34H30O12
IUPAC Name
6-{4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
ZPGHQJUJOJIYAV-DAFODLJHSA-N
InChI Identifier
InChI=1S/C34H30O12/c35-20-7-2-16(3-8-20)1-4-18-11-23(38)15-25-26(18)27(19-12-21(36)14-22(37)13-19)31(45-25)17-5-9-24(10-6-17)44-34-30(41)28(39)29(40)32(46-34)33(42)43/h1-15,27-32,34-41H,(H,42,43)/b4-1+
SMILES
OC1C(OC2=CC=C(C=C2)C2OC3=C(C2C2=CC(O)=CC(O)=C2)C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)OC(C(O)C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.55e-02 g/l
LogS (ALOGPS)
-4.25
LogP (ALOGPS)
3.77
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
206.59999999999997
Refractivity
162.0513000000001
Polarizability
63.06541356868912
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.7319986496737187
pKa (strongest acidic)
3.21302024818597
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Stilbene metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Viniferin (Epsilon-)PolyphenolsStilbenesNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Viniferin (Epsilon-)Red wineBeverages, Alcoholic PublicationsShow
Viniferin (Epsilon-)Rosé wineBeverages, Alcoholic PublicationsShow
Viniferin (Epsilon-)White wineBeverages, Alcoholic PublicationsShow
Viniferin (Epsilon-)rhubarb rootVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Viniferin (Epsilon-) ε-viniferin glucuronidein vitro (human) in vitro (rat)hepatocyteshost metabolismNot AvailableNot AvailableNot AvailableC34H30O12630.173726406 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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