| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-22 02:29:37 UTC |
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| Update date | 2019-11-26 03:05:57 UTC |
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| Primary ID | FDB012009 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3,4-Dihydroxy-5-methoxybenzoic acid |
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| Description | 3,4-Dihydroxy-5-methoxybenzoic acid, also known as 4,5-dihydroxy-m-anisic acid or gallic acid 3-methyl ether, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. 3,4-Dihydroxy-5-methoxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,4-Dihydroxy-5-methoxybenzoic acid exists in all living organisms, ranging from bacteria to humans. 3,4-Dihydroxy-5-methoxybenzoic acid has been detected, but not quantified in, alcoholic beverages and pulses. This could make 3,4-dihydroxy-5-methoxybenzoic acid a potential biomarker for the consumption of these foods. |
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| CAS Number | 3934-84-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H8O5 |
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| IUPAC name | 3,4-dihydroxy-5-methoxybenzoic acid |
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| 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) |
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| InChI Key | KWCCUYSXAYTNKA-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1=C(O)C(O)=CC(=C1)C(O)=O |
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| Average Molecular Weight | 184.1461 |
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| Monoisotopic Molecular Weight | 184.037173366 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Gallic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Gallic acid or derivatives
- M-methoxybenzoic acid or derivatives
- Methoxyphenol
- Benzoic acid
- Anisole
- Phenoxy compound
- Benzoyl
- Catechol
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Source: |
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| Foods | Cocoa and cocoa products Grains: Nuts and legumes: Fruits and vegetables: Fats and oils: Beverages: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3,4-Dihydroxy-5-methoxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-015i-0900000000-78a767f36327893641b0 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-34360b22e450dbea3e71 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-1226d9b27225a29dacd3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0540-5900000000-3ecc2b9c041017b949de | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-78fe2e9b606c705368c6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0080-0900000000-4e285eb5ad10894dfb39 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0600-3900000000-90c2b721a9d95c5051bc | 2016-08-03 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C05616 |
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| Pubchem Compound ID | 19829 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 28647 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB13635 |
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| CRC / DFC (Dictionary of Food Compounds) ID | BFL35-I:HCM42-G |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | 922 |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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