Identification

PhytoHub ID
PHUB001293
Name
Vanillic acid 4-O-glucuronide
Systematic Name
3-methoxybenzoic acid-4-glucuronide
Synonyms
  • 3-Methoxybenzoic acid-4-O-glucuronide
  • Vanillic acid-4-glucuronide
CAS Number
Not Available
Average Mass
344.272
Monoisotopic Mass
344.074346715
Chemical Formula
C14H16O10
IUPAC Name
6-(5-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
MBNPZIKKKDDLLL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H18O9/c1-6-10(16)11(17)12(14(20)21)24-15(6)23-8-4-3-7(13(18)19)5-9(8)22-2/h3-6,10-12,15-17H,1-2H3,(H,18,19)(H,20,21)
SMILES
COC1=CC=C(C=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
162.98
Refractivity
73.77010000000001
Polarizability
30.932203762501892
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279779861006
pKa (strongest acidic)
2.8302259686292097
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Spectra from Phytohub

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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