Identification

PhytoHub ID
PHUB001293
Name
Vanillic acid 4-O-glucuronide
Synonyms
  • 3-Methoxybenzoic acid-4-O-glucuronide
CAS Number
Not Available
Average Mass
342.3
Monoisotopic Mass
342.09508216
Chemical Formula
C15H18O9
IUPAC Name
6-(4-carboxy-2-methoxyphenoxy)-3,4-dihydroxy-5-methyloxane-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(=CC=C1OC1OC(C(O)C(O)C1C)C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.44e+00 g/l
LogS (ALOGPS)
-1.80
LogP (ALOGPS)
1.13
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
142.75
Refractivity
76.8826
Polarizability
32.35243924117131
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.3639217116057765
pKa (strongest acidic)
3.072212455973466
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Vanillic acid 4-O-glucuronidehumanfaeces, serum, urineC15H18O9342.09508216 Publications
Back