Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:09:56 UTC |
---|
Update date | 2019-11-26 03:05:56 UTC |
---|
Primary ID | FDB012004 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Ethyl gallate |
---|
Description | Ethyl gallate, also known as ethyl gallic acid, belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Ethyl gallate is found, on average, in the highest concentration within grape wine and vinegar. Ethyl gallate has also been detected, but not quantified in, fruits and guavas (Psidium guajava). This could make ethyl gallate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethyl gallate. |
---|
CAS Number | 831-61-8 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C9H10O5 |
---|
IUPAC name | ethyl 3,4,5-trihydroxybenzoate |
---|
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 |
---|
InChI Key | VFPFQHQNJCMNBZ-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCOC(=O)C1=CC(O)=C(O)C(O)=C1 |
---|
Average Molecular Weight | 198.174 |
---|
Monoisotopic Molecular Weight | 198.052823422 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | Galloyl esters |
---|
Alternative Parents | |
---|
Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzenetriol
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Biological role: |
---|
Foods | Cocoa and cocoa products Grains: Nuts and legumes: Fruits and vegetables: Fats and oils: Beverages: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
GC-MS | Ethyl gallate, 3 TMS, GC-MS Spectrum | splash10-001i-0291200000-d1ec8193d3b49ff9e32e | Spectrum | GC-MS | Ethyl gallate, non-derivatized, GC-MS Spectrum | splash10-001i-0291200000-d1ec8193d3b49ff9e32e | Spectrum | Predicted GC-MS | Ethyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-2900000000-4b5fba46d4a66277f0c4 | Spectrum | Predicted GC-MS | Ethyl gallate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ba-3009000000-48f27e32e6f1e91e75fc | Spectrum | Predicted GC-MS | Ethyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-c1205d52b04ae343a22d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udj-0900000000-092da9b1eda49f7f42df | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v6s-4900000000-8569bd2257b09b6bb080 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-15e325cfb82bcc5051ab | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f92-1900000000-2e8046390a06b057aaad | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-4900000000-196c0eeac6ec036a79fc | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-15db75971e9343b075ff | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udj-0900000000-cc2f820b6106f40a6b34 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9800000000-acb201bce395e18354e6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-668193ba8df755614ff1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-0900000000-1d1ddf3b0fe1b2fe7dcf | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-016u-9600000000-a4a2896002a0a5d00258 | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 12693 |
---|
ChEMBL ID | CHEMBL453196 |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 13250 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | 439 |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB33836 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | BFL35-I:HCL73-L |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | GALLIC-ACID-ETHYL-ESTER |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00030222 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | 439 |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
|
---|