Gallic aldehyde
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
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
External Links
- PubChem
- 83651
- Chemistry Dashboard
- DTXSID10159917
- Phenol-Explorer
- 726
- FooDB (Compounds)
- FDB000820
- PeakForestCompound
- 000474
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