Identification

PhytoHub ID
PHUB001276
Name
Isovanillic acid
Synonyms
  • 3-Hydroxy-4-methoxybenzoic acid
CAS Number
645-08-9
Average Mass
168.1467
Monoisotopic Mass
168.042258744
Chemical Formula
C8H8O4
IUPAC Name
isovanillic acid
InChI Key
LBKFGYZQBSGRHY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
SMILES
COC1=CC=C(C=C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.42e+00 g/l
LogS (ALOGPS)
-1.58
LogP (ALOGPS)
1.81
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
66.76
Refractivity
41.758300000000006
Polarizability
15.894359785080015
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.911668652620585
pKa (strongest acidic)
4.147477192001137
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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 acidhumanfaeces, serum, urineC8H8O4168.042258744 Publications
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