Identification

PhytoHub ID
PHUB000311
Name
Protocatechuic acid 4-O-glucoside
Synonyms
Not Available
CAS Number
Not Available
Average Mass
316.262
Monoisotopic Mass
316.079432095
Chemical Formula
C13H16O9
IUPAC Name
3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
InChI Key
HFFREILXLCWCQH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)
SMILES
OCC1OC(OC2=C(O)C=C(C=C2)C(O)=O)C(O)C(O)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.67e+01 g/l
LogS (ALOGPS)
-1.28
LogP (ALOGPS)
-0.94
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
156.91
Refractivity
69.4204
Polarizability
29.233487844068794
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810923549038426
pKa (strongest acidic)
4.102108291318179
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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