Identification

PhytoHub ID
PHUB001290
Name
Protocatechuic acid-4-O-glucuronide
Synonyms
  • 3-Hydroxybenzoic acid-4-O-glucuronide
CAS Number
Not Available
Average Mass
330.245
Monoisotopic Mass
330.058696651
Chemical Formula
C13H14O10
IUPAC Name
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
NLCBCVGRBFNEJE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(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=C(C=C2)C(O)=O)OC(C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.50e+01 g/l
LogS (ALOGPS)
-1.34
LogP (ALOGPS)
-0.06
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
173.98
Refractivity
69.2878
Polarizability
29.345078402710676
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279752816884
pKa (strongest acidic)
2.852048226812377
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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-glucuronidehumanfaeces, serum, urineC13H14O10330.058696651 Publications
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