precursor

Showing entry for Gentisyl alcohol

Identification

PhytoHub ID
PHUB000613
Name
Gentisyl alcohol
Systematic Name
Not Available
Synonyms
  • 2,5-Dihydrobenzyl alcohol
  • Gentisin alcohol
CAS Number
Not Available
Average Mass
140.138
Monoisotopic Mass
140.047344118
Chemical Formula
C7H8O3
IUPAC Name
2-(hydroxymethyl)benzene-1,4-diol
InChI Key
PUZSUVGRVHEUQO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
SMILES
OCC1=CC(O)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.65e+01 g/l
LogS (ALOGPS)
-0.58
LogP (ALOGPS)
-0.27
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
60.69
Refractivity
36.835699999999996
Polarizability
13.692946574476242
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9568217452836736
pKa (strongest acidic)
9.720024764781542
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Hydroquinones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Aromatic alcohols", "Benzyl alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["hydroquinones"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Benzyl alcohol", "Hydrocarbon derivative", "Hydroquinone", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]

Spectra from Online Resources

No spectra information available

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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