Gallic acid
precursor
Showing entry for Gallic acid
Identification
- PhytoHub ID
- PHUB000303
- Name
- Gallic acid
- Systematic Name
- 3,4,5-trihydroxybenzoic acid
- Synonyms
- 3,4,5-Trihydroxybenzoic acid
- CAS Number
- 149-91-7
- Average Mass
- 170.12
- Monoisotopic Mass
- 170.021523293
- Chemical Formula
- C7H6O5
- IUPAC Name
- 3,4,5-trihydroxybenzoic acid
- InChI Key
- LNTHITQWFMADLM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
- SMILES
OC(=O)C1=CC(O)=C(O)C(O)=C1
- Structure
Structure for Gallic acid
Calculated Properties
- Solubility (ALOGPS)
- 4.94e+00 g/l
- LogS (ALOGPS)
- -1.54
- LogP (ALOGPS)
- 1.17
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 1
- Polar Surface Area
- 97.99
- Refractivity
- 39.256899999999995
- Polarizability
- 14.74978122358532
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.048647901640676
- pKa (strongest acidic)
- 3.9415641190048674
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 16918
- ChEBI
- 30778
- PubChem
- 370
- Chemistry Dashboard
- DTXSID0020650
- KNApSAcK
- C00002647
- MetaboLights
- MTBLC30778
- Phenol-Explorer
- 413
- FooDB (Compounds)
- FDB000662
- PeakForestCompound
- 000264
Taxonomy as Precursor
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Benzoic and hippuric acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Gallic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Polyols", "Pyrogallols and derivatives"]
- External Descriptor Annotations
- ["Gallotannins", "trihydroxybenzoic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Gallic acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Polyol", "Pyrogallol derivative"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP007233 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| KO000888 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO000889 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO000890 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO000891 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO000892 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| OUF00237 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Apple juice | Beverages, Non-alcoholic | Publications | Show | |
| Black tea | Teas and herbal teas | Publications | Show | |
| Blackberry | Fruit, Berries | Publications | Show | |
| Chestnut | Nuts | Publications | Show | |
| Green tea | Teas and herbal teas | Publications | Show | |
| Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Whisky | Beverages, Alcoholic | Publications | Show |
Food Sources of its Precursor(s)
No food source information available of its precursor(s)
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available