Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:55:27 UTC |
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Update Date | 2023-02-21 17:29:53 UTC |
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HMDB ID | HMDB0060347 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Chloromaleylacetate |
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Description | 2-Chloromaleylacetate 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. 2-Chloromaleylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(=O)CC(=O)\C=C(\Cl)C(O)=O InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+ |
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Synonyms | Value | Source |
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2-Chloromaleylacetic acid | Generator | 2-Chloromaleylacetate, (e)-isomer | HMDB | 2-Chloro-4-oxo-(Z)-2-hexenedioic acid | HMDB | (2E)-2-Chloro-4-oxohex-2-enedioate | Generator |
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Chemical Formula | C6H5ClO5 |
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Average Molecular Weight | 192.554 |
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Monoisotopic Molecular Weight | 191.982550977 |
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IUPAC Name | (2E)-2-chloro-4-oxohex-2-enedioic acid |
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Traditional Name | 2-chloromaleylacetate |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC(=O)\C=C(\Cl)C(O)=O |
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InChI Identifier | InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+ |
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InChI Key | QOHGUQUQCPIROQ-DAFODLJHSA-N |
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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
- Halogenated fatty acid
- Fatty acyl
- Beta-hydroxy ketone
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Unsaturated fatty acid
- Acryloyl-group
- Alpha-halocarboxylic acid
- Alpha-halocarboxylic acid or derivatives
- Vinylogous halide
- Alpha,beta-unsaturated ketone
- Enone
- Ketone
- Chloroalkene
- Haloalkene
- Carboxylic acid derivative
- Carboxylic acid
- Vinyl halide
- Vinyl chloride
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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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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2-Chloromaleylacetate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O | 1630.4 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,1TMS,isomer #2 | C[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)CC(=O)O | 1600.4 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,1TMS,isomer #3 | C[Si](C)(C)OC(=CC(=O)O)/C=C(/Cl)C(=O)O | 1779.2 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O[Si](C)(C)C | 1705.5 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O)O[Si](C)(C)C | 1829.0 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,2TMS,isomer #3 | C[Si](C)(C)OC(=O)/C(Cl)=C\C(=CC(=O)O)O[Si](C)(C)C | 1815.9 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1831.3 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1733.2 | Standard non polar | 33892256 | 2-Chloromaleylacetate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1850.1 | Standard polar | 33892256 | 2-Chloromaleylacetate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O | 1896.5 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)CC(=O)O | 1858.8 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=CC(=O)O)/C=C(/Cl)C(=O)O | 2032.8 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C | 2165.5 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O)O[Si](C)(C)C(C)(C)C | 2274.5 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C\C(=CC(=O)O)O[Si](C)(C)C(C)(C)C | 2300.6 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2482.2 | Semi standard non polar | 33892256 | 2-Chloromaleylacetate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2290.1 | Standard non polar | 33892256 | 2-Chloromaleylacetate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2227.7 | Standard 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 - 2-Chloromaleylacetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-000x-7900000000-564c35de9811197c3105 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloromaleylacetate GC-MS (2 TMS) - 70eV, Positive | splash10-00di-9261000000-a3dab0caf61c0ad26700 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloromaleylacetate 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 - 2-Chloromaleylacetate 10V, Positive-QTOF | splash10-00dj-0900000000-5324c0b03119e3de9f84 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Positive-QTOF | splash10-0fiv-1900000000-64895f90480113676ffe | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Positive-QTOF | splash10-0k9f-9300000000-797b6150466f617bc83c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 10V, Negative-QTOF | splash10-0005-0900000000-98dba028bd2451bc3779 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Negative-QTOF | splash10-0002-1900000000-80b7ad2117404c17164a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Negative-QTOF | splash10-0zfr-6900000000-7cc96898f5db46c65086 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 10V, Positive-QTOF | splash10-0007-1900000000-0d870c0435d10534e7e9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Positive-QTOF | splash10-115l-9600000000-4adc2c86dafb795ff0b3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Positive-QTOF | splash10-0udi-9800000000-4187e020fa15c4fb1fc9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 10V, Negative-QTOF | splash10-0udj-0900000000-a6f60a88e408466a101b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Negative-QTOF | splash10-0w34-5900000000-2dce98788fe1d87a5442 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Negative-QTOF | splash10-001i-9100000000-3eef4747c7f10b418a6d | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C 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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