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

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFWaters Xevo G2Negative6VView Spectrum
LC-MS/MSLC-ESI-QTOFUNKNOWNNegative6VView Spectrum

Food Sources

NameGroup
AniseHerbs and Spices PublicationsShow
BlackberryFruit, Berries PublicationsShow
CarawayHerbs and Spices PublicationsShow
CorianderHerbs and Spices PublicationsShow
FennelHerbs and Spices PublicationsShow
Red raspberryFruit, Berries PublicationsShow
Star aniseHerbs and Spices PublicationsShow
StrawberryFruit, Berries PublicationsShow

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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