| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-11 18:34:43 UTC |
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| Update Date | 2023-02-21 17:23:38 UTC |
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| HMDB ID | HMDB0033809 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Methyl hydrogen fumarate |
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| Description | Methyl hydrogen fumarate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Methyl hydrogen fumarate. |
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| Structure | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2- |
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| Synonyms | | Value | Source |
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| Methyl hydrogen fumaric acid | Generator | | (2E)-4-Methoxy-4-oxo-2-butenoic acid | HMDB | | 2-Butenedioic acid (e)-, monomethyl ester | HMDB | | Fumaric acid monomethyl ester | HMDB | | Fumaric acid, methyl ester | HMDB | | Fumaric acid, monomethyl ester | HMDB | | mono-Methyl fumarate | HMDB | | Monomethyl fumarate | HMDB |
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| Chemical Formula | C5H6O4 |
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| Average Molecular Weight | 130.0987 |
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| Monoisotopic Molecular Weight | 130.02660868 |
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| IUPAC Name | (2Z)-4-methoxy-4-oxobut-2-enoic acid |
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| Traditional Name | (2Z)-4-methoxy-4-oxobut-2-enoic acid |
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| CAS Registry Number | 2756-87-8 |
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| SMILES | COC(=O)\C=C/C(O)=O |
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| InChI Identifier | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2- |
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| InChI Key | NKHAVTQWNUWKEO-IHWYPQMZSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | |
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| Role | |
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| Physical Properties |
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| State | Solid |
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| Experimental Molecular Properties | |
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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 IndicesUnderivatizedDerivatized |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Experimental GC-MS | GC-MS Spectrum - Methyl hydrogen fumarate EI-B (Non-derivatized) | splash10-0w4i-9200000000-7ecdda048539e621b07d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | | Experimental GC-MS | GC-MS Spectrum - Methyl hydrogen fumarate EI-B (Non-derivatized) | splash10-0w4i-9200000000-7ecdda048539e621b07d | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl hydrogen fumarate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-9100000000-a71e4aca283871539c13 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl hydrogen fumarate GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-9600000000-8efaa5768632c7796b34 | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl hydrogen fumarate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl hydrogen fumarate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 10V, Positive-QTOF | splash10-001j-9800000000-ee99c15b22a4380c2247 | 2016-08-02 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 20V, Positive-QTOF | splash10-01qj-9400000000-0ec372c378315e5aedca | 2016-08-02 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 40V, Positive-QTOF | splash10-0a4i-9000000000-1050121173fb2950a861 | 2016-08-02 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 10V, Negative-QTOF | splash10-004i-6900000000-5f7c980abbdf59d517e7 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 20V, Negative-QTOF | splash10-004j-9500000000-a9be74a48537ffa1d750 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 40V, Negative-QTOF | splash10-0udj-9000000000-9d252af084e5819ba8ec | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 10V, Negative-QTOF | splash10-0002-9300000000-54db977ec5b7475bbb34 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 20V, Negative-QTOF | splash10-0uxr-9000000000-3181d15ded39f2fedf50 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 40V, Negative-QTOF | splash10-0v4i-9000000000-702b29335347d8bb1ecb | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 10V, Positive-QTOF | splash10-000i-9100000000-62bb6c6140de0869d984 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 20V, Positive-QTOF | splash10-0pbl-9000000000-72597347cc177bae0e65 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl hydrogen fumarate 40V, Positive-QTOF | splash10-0zfr-9000000000-9a7c01bcfdc820a529ee | 2021-09-24 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
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| Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR Spectra| Spectrum 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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