Gallic acid ethyl ester
precursor
Showing entry for Gallic acid ethyl ester
Identification
- PhytoHub ID
- PHUB000306
- Name
- Gallic acid ethyl ester
- Systematic Name
- Not Available
- Synonyms
- Ethyl gallate
- CAS Number
- Not Available
- Average Mass
- 198.174
- Monoisotopic Mass
- 198.052823422
- Chemical Formula
- C9H10O5
- IUPAC Name
- ethyl 3,4,5-trihydroxybenzoate
- InChI Key
- VFPFQHQNJCMNBZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
- SMILES
CCOC(=O)C1=CC(O)=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.42e+00 g/l
- LogS (ALOGPS)
- -1.76
- LogP (ALOGPS)
- 1.48
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 48.7746
- Polarizability
- 19.05854185732917
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.548889272896792
- pKa (strongest acidic)
- 8.11005930851721
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Galloyl esters
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Polyols", "Pyrogallols and derivatives", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- ["gallate ester"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzoate ester", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Galloyl ester", "Hydrocarbon derivative", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative"]
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
JP008308 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
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 Metabolism
No data on inter-individual variations available