Identification

PhytoHub ID
PHUB001260
Name
Protocatechualdehyde
Synonyms
  • 3,4-Dihydroxybenzaldehyde
CAS Number
139-85-5
Average Mass
138.1207
Monoisotopic Mass
138.031694058
Chemical Formula
C7H6O3
IUPAC Name
3,4-dihydroxybenzaldehyde
InChI Key
IBGBGRVKPALMCQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
SMILES
OC1=CC=C(C=O)C=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.43e+01 g/l
LogS (ALOGPS)
-0.99
LogP (ALOGPS)
0.89
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
36.6038
Polarizability
12.865164462048833
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.325186624643433
pKa (strongest acidic)
7.459808177531965
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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 Protocatechualdehydehumanfaeces, urineC7H6O3138.031694058 Publications
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