precursor

Showing entry for Protocatechuic acid 4-O-glucoside

Identification

PhytoHub ID
PHUB000311
Name
Protocatechuic acid 4-O-glucoside
Systematic Name
Not Available
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
Similar Structures

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
69.42039999999999
Polarizability
29.111493526882782
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810923549038426
pKa (strongest acidic)
4.102108291318179
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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