Record Information |
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Version | 2.0 |
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Creation Date | 2012-05-31 14:24:34 -0600 |
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Update Date | 2015-07-07 12:14:59 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | 2-Maleylacetate |
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Description | 2-maleylacetate belongs to the class of Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. (inferred from compound structure)<br/><br/>2-Maleylacetate is involved in the degradation pathway of aromatic compounds. Reduction of the double bond in maleylacetate is catalyzed by the enzyme maleylacetate reductase, which was also purified from E. coli (PMID 8900023) |
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Structure | |
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Synonyms: | - (2Z)-4-oxohex-2-enedioate
- (2Z)-4-oxohex-2-enedioic acid
- (Z)-4-oxo-2-hexenedioate
- (Z)-4-oxo-2-hexenedioic acid
- 2-Maleylacetic acid
- 4-Oxo-(Z)-2-Hexenedioate
- 4-Oxo-(Z)-2-Hexenedioic acid
- 4-Oxohex-2-enedioate
- 4-Oxohex-2-enedioic acid
- Maleoylacetate
- Maleoylacetic acid
- Maleylacetate
- Maleylacetic acid
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Chemical Formula: | C6H6O5 |
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Weight: | Average: 158.1088 Monoisotopic: 158.021523302 |
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InChI Key: | SOXXPQLIZIPMIZ-UPHRSURJSA-N |
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InChI: | InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1- |
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CAS number: | 24740-88-3 |
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IUPAC Name: | (2Z)-4-oxohex-2-enedioic acid |
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Traditional IUPAC Name: | maleylacetic acid |
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SMILES: | OC(=O)CC(=O)\C=C/C(O)=O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Medium-chain keto acids and derivatives |
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Direct Parent | Medium-chain keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Medium-chain keto acid
- Beta-keto acid
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Fatty acyl
- Beta-hydroxy ketone
- Dicarboxylic acid or derivatives
- 1,3-dicarbonyl compound
- Unsaturated fatty acid
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Enone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State: | Not Available |
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Charge: | -2 |
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Melting point: | Not Available |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | Collection of Reactions without pathways | PW001891 | | Fluorobenzoate degradation | PW000766 | |
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KEGG Pathways: | - 1,4-Dichlorobenzene degradation ec00627
- Benzoate degradation via hydroxylation ec00362
- Fluorobenzoate degradation ec00364
- Metabolic pathways eco01100
- Microbial metabolism in diverse environments ec01120
- Toluene degradation ec00623
- gamma-Hexachlorocyclohexane degradation ec00361
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EcoCyc Pathways: | Not Available |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9200000000-6cbb9b4c6c7936d0cff9 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-022i-9860000000-61befd7ba0403872d1ae | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bti-3900000000-2025e2328c5b1fbdc64f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fs-9600000000-ae443a75a844ee0bd1da | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066v-9100000000-1414fa6f2dc1874da3eb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02t9-9600000000-c53bd6320b75c2dc6909 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9100000000-36a3c561086be0ee94d3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-862eaff8183941aa3ff2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-9f4bd73246c1ec182e88 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01vn-7900000000-eee90ce719bbc702b1c3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006t-9100000000-9e9070ad596a90e7503f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0005-9600000000-9039551339c09bdfdca5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mk-9000000000-1355e25670468c555e84 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-a445bad55c5cecfc7f5a | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | - Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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Links |
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External Links: | |
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