Identification

PhytoHub ID
PHUB000310
Name
Protocatechuic acid
Synonyms
  • 3,4-Dihydroxybenzoic acid
CAS Number
99-50-3
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
3,4-dihydroxybenzoic acid
InChI Key
YQUVCSBJEUQKSH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
SMILES
OC(=O)C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.24e+01 g/l
LogS (ALOGPS)
-1.10
LogP (ALOGPS)
1.32
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
37.275999999999996
Polarizability
13.851000704716842
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.341303650784174
pKa (strongest acidic)
4.160229176821464
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

Record IDSourceDescriptionView
JP007231MassBankEI-B Spectrum - -, [M]+*View Spectra
KZ000068MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
OUF00045MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010227MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100601MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS032807ReSpectN/A Spectrum - 10, [M-H]-View Spectra

Food Sources

NameGroup
Apple juiceBeverages, Non-alcoholic PublicationsShow
ApricotFruit, Drupes PublicationsShow
CocoaCocoa and cocoa products PublicationsShow
Olive, blackFruit, Drupes PublicationsShow
Olive, greenFruit, Drupes PublicationsShow
OnionVegetables, Onion-family PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Protocatechuic acidhumanfaeces, serum, urineC7H6O4154.026608673 Publications
Quercetin Protocatechuic acidin vitro (human)duodenal juiceC7H6O4154.026608673 Publications
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