precursor

Showing entry for Gallic aldehyde

Identification

PhytoHub ID
PHUB000612
Name
Gallic aldehyde
Systematic Name
Not Available
Synonyms
  • 3,4,5-Trihydroxybenzoic aldehyde
CAS Number
Not Available
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
3,4,5-trihydroxybenzaldehyde
InChI Key
RGZHEOWNTDJLAQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H
SMILES
OC1=CC(C=O)=CC(O)=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.81e+00 g/l
LogS (ALOGPS)
-1.35
LogP (ALOGPS)
0.73
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
38.5847
Polarizability
13.77161479082542
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.032416396166855
pKa (strongest acidic)
6.962812589931787
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
Benzenetriols and derivatives
Direct Parent Name
Pyrogallols and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Organic oxides", "Polyols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aldehyde", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Polyol", "Pyrogallol derivative"]

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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