Identification

PhytoHub ID
PHUB001288
Name
Protocatechuic acid-3-O-glucuronide
Synonyms
  • 4-Hydroxybenzoic acid-3-O-glucuronide
CAS Number
Not Available
Average Mass
330.245
Monoisotopic Mass
330.058696651
Chemical Formula
C13H14O10
IUPAC Name
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
CXNFDJSOAJNKSU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)
SMILES
OC1C(O)C(OC2=C(O)C=CC(=C2)C(O)=O)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.59e+01 g/l
LogS (ALOGPS)
-1.32
LogP (ALOGPS)
-0.12
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
173.98
Refractivity
69.2878
Polarizability
29.151654220708373
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279772037003
pKa (strongest acidic)
2.7497060247433
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Protocatechuic acid-3-O-glucuronidehumanfaeces, serum, urineC13H14O10330.058696651 Publications
Back