3-O-Methylgallic acid
precursor
Showing entry for 3-O-Methylgallic acid
Identification
- PhytoHub ID
- PHUB003094
- Name
- 3-O-Methylgallic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 3934-84-7
- Average Mass
- 184.147
- Monoisotopic Mass
- 184.037173358
- Chemical Formula
- C8H8O5
- IUPAC Name
- 3,4-dihydroxy-5-methoxybenzoic acid
- InChI Key
- KWCCUYSXAYTNKA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
- SMILES
COC1=CC(=CC(O)=C1O)C(O)=O
- Structure
Structure for 3-O-Methylgallic acid
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 43.739200000000004
- Polarizability
- 16.779839619563468
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.912980276445279
- pKa (strongest acidic)
- 3.9367666205476275
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- 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
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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