precursor

Showing entry for 4-Hydroxybenzoic acid 4-O-glucoside

Identification

PhytoHub ID
PHUB000296
Name
4-Hydroxybenzoic acid 4-O-glucoside
Systematic Name
Not Available
Synonyms
  • p-hydroxybenzoic acid-O-glucoside
CAS Number
Not Available
Average Mass
300.263
Monoisotopic Mass
300.084517475
Chemical Formula
C13H16O8
IUPAC Name
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
InChI Key
XSSDYIMYZONMBL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)
SMILES
OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.52e+01 g/l
LogS (ALOGPS)
-1.30
LogP (ALOGPS)
-0.99
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
136.68
Refractivity
67.4395
Polarizability
28.242438470480426
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.981092343686506
pKa (strongest acidic)
4.319042228061938
Number of Rings
2
Rule of Five
Yes
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

Food Sources

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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