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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0900000000-05b9d803bc573e7775bd2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-772e163c4e3ec3af90ef2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xu-9400000000-a90436cd00e3fe011a0b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-e07acb03a8134e8161172017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0900000000-7379bd36e21b1408058f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-5f7cb83578fdf6bfc6de2017-06-28View Spectrum

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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