Identification

PhytoHub ID
PHUB001291
Name
Protocatechuic acid-4-O-sulfate
Synonyms
  • 3-Hydroxybenzoic acid-4-sulfate
CAS Number
Not Available
Average Mass
234.18
Monoisotopic Mass
233.983423707
Chemical Formula
C7H6O7S
IUPAC Name
3-hydroxy-4-(sulfooxy)benzoic acid
InChI Key
NGQYUDIZIPNWJV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
SMILES
OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.04e+00 g/l
LogS (ALOGPS)
-1.89
LogP (ALOGPS)
-0.74
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
121.13000000000001
Refractivity
47.2678
Polarizability
19.055995956393332
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.463335649553195
pKa (strongest acidic)
-2.6927450756577658
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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 Protocatechuic acid-4-O-sulfatehumanfaeces, serum, urineC7H6O7S233.983423707 Publications
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