Identification

PhytoHub ID
PHUB001277
Name
Isovanillic acid-3-O-glucuronide
Synonyms
  • 4-Methyoxybenzoic acid-3-O-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
WREVRVHLTSYMIJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H16O10/c1-22-6-3-2-5(12(18)19)4-7(6)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)
SMILES
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.87e+00 g/l
LogS (ALOGPS)
-1.54
LogP (ALOGPS)
-0.65
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
162.97999999999996
Refractivity
73.7701
Polarizability
31.23845840911512
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279779861
pKa (strongest acidic)
2.8302259686292097
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Isovanillic acid-3-O-glucuronidehumanfaeces, serum, urineC14H16O10344.074346715 Publications
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