Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2012-09-12 03:34:50 UTC |
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Update Date | 2023-02-21 17:28:55 UTC |
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HMDB ID | HMDB0041662 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4-O-Dimethylgallic acid |
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Description | 3,4-O-Dimethylgallic acid, also known as 3,4-O-dimethylgallate or DMHBA, 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. Based on a literature review very few articles have been published on 3,4-O-Dimethylgallic acid. |
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Structure | COC1=CC(=CC(O)=C1OC)C(O)=O InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12) |
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Synonyms | Value | Source |
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3,4-O-Dimethylgallate | Generator | DMHBA | HMDB | 3,4-Dimethoxy-5-hydroxybenzoic acid | HMDB | 3-Hydroxy-4,5-dimethoxybenzoate | HMDB | 3,4-dimethoxygallic acid | HMDB | 3,4-O-dimethylgallic acid | HMDB | 5-hydroxyveratric acid | HMDB | 3-hydroxy-4,5-dimethoxybenzoic acid | HMDB |
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Chemical Formula | C9H10O5 |
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Average Molecular Weight | 198.1727 |
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Monoisotopic Molecular Weight | 198.05282343 |
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IUPAC Name | 3-hydroxy-4,5-dimethoxybenzoic acid |
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Traditional Name | 3-hydroxy-4,5-dimethoxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(O)=C1OC)C(O)=O |
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InChI Identifier | InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12) |
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InChI Key | WFIBQVFJXGQICQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- P-methoxybenzoic acid or derivatives
- M-methoxybenzoic acid or derivatives
- O-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Benzoic acid
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3,4-O-Dimethylgallic acid,1TMS,isomer #1 | COC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC | 1807.6 | Semi standard non polar | 33892256 | 3,4-O-Dimethylgallic acid,1TMS,isomer #2 | COC1=CC(C(=O)O[Si](C)(C)C)=CC(O)=C1OC | 1797.3 | Semi standard non polar | 33892256 | 3,4-O-Dimethylgallic acid,2TMS,isomer #1 | COC1=CC(C(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1OC | 1850.1 | Semi standard non polar | 33892256 | 3,4-O-Dimethylgallic acid,1TBDMS,isomer #1 | COC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC | 2083.7 | Semi standard non polar | 33892256 | 3,4-O-Dimethylgallic acid,1TBDMS,isomer #2 | COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C1OC | 2062.2 | Semi standard non polar | 33892256 | 3,4-O-Dimethylgallic acid,2TBDMS,isomer #1 | COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1OC | 2325.4 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-O-Dimethylgallic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f89-0900000000-4c88963fef853a8d6a65 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-O-Dimethylgallic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00fr-8196000000-295d89fc94fced912e90 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-O-Dimethylgallic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 10V, Positive-QTOF | splash10-000t-0900000000-fb8ffe24b52003300a38 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Positive-QTOF | splash10-0f89-0900000000-6ed0ed507f79965e9e95 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Positive-QTOF | splash10-0ka9-2900000000-40fab205158bb32d3d75 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 10V, Negative-QTOF | splash10-0002-0900000000-7e148cea6e2951fe1597 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Negative-QTOF | splash10-0f6t-0900000000-230215d59f169e7ad189 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Negative-QTOF | splash10-0pka-6900000000-47804112f400a698774d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 10V, Positive-QTOF | splash10-001i-0900000000-45e2c399f043e558b395 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Positive-QTOF | splash10-0f8a-0900000000-70780eccb2a1118c336b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Positive-QTOF | splash10-005i-9400000000-9b24691858311719f142 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 10V, Negative-QTOF | splash10-0002-0900000000-d50a53f419188a4061a8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 20V, Negative-QTOF | splash10-0f6t-0900000000-3eb139913997c78ff7d3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-O-Dimethylgallic acid 40V, Negative-QTOF | splash10-053r-9200000000-02e70d7f8b96a007eb45 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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