| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-26 00:08:03 UTC |
|---|
| Update Date | 2016-11-09 01:18:34 UTC |
|---|
| Accession Number | CHEM027979 |
|---|
| Identification |
|---|
| Common Name | 3,4-Dihydroxy-5-methoxybenzoic acid |
|---|
| Class | Small Molecule |
|---|
| Description | A member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted to the corresponding methyl ether. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 4,5-Dihydroxy-m-anisic acid | ChEBI | | Gallic acid 3-methyl ether | ChEBI | | 3-O-Methylgallic acid | Kegg | | 4,5-Dihydroxy-m-anisate | Generator | | Gallate 3-methyl ether | Generator | | 3-O-Methylgallate | Generator | | 3,4-Dihydroxy-5-methoxybenzoate | Generator | | 3-methoxygallic acid | HMDB | | 3,4-dihydroxy-5-methoxybenzoic acid | HMDB |
|
|---|
| Chemical Formula | C8H8O5 |
|---|
| Average Molecular Mass | 184.146 g/mol |
|---|
| Monoisotopic Mass | 184.037 g/mol |
|---|
| CAS Registry Number | 3934-84-7 |
|---|
| IUPAC Name | 3,4-dihydroxy-5-methoxybenzoic acid |
|---|
| Traditional Name | 3-O-methylgallic acid |
|---|
| SMILES | COC1=C(O)C(O)=CC(=C1)C(O)=O |
|---|
| 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) |
|---|
| InChI Key | KWCCUYSXAYTNKA-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzoic acids and derivatives |
|---|
| Direct Parent | Gallic acid and derivatives |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-015i-0900000000-78a767f36327893641b0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-34360b22e450dbea3e71 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-1226d9b27225a29dacd3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0540-5900000000-3ecc2b9c041017b949de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-78fe2e9b606c705368c6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0080-0900000000-4e285eb5ad10894dfb39 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0600-3900000000-90c2b721a9d95c5051bc | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0062039 |
|---|
| FooDB ID | FDB012009 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 28647 |
|---|
| PubChem Compound ID | 19829 |
|---|
| Kegg Compound ID | C05616 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | M2MDB004963 |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
