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 00:56:23 UTC |
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Update Date | 2022-03-07 03:17:43 UTC |
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HMDB ID | HMDB0060361 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3,5-Trichloromaleylacetate |
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Description | 2,3,5-Trichloromaleylacetate 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. 2,3,5-Trichloromaleylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3,5-Trichloromaleylacetate exists in all living organisms, ranging from bacteria to humans. These are keto acids with a 6 to 12 carbon atoms long side chain. |
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Structure | OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1- |
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Synonyms | Value | Source |
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2,3,5-Trichloromaleylacetic acid | Generator | 2,3,5-Trichloromaleylacetate | Generator |
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Chemical Formula | C6H3Cl3O5 |
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Average Molecular Weight | 261.444 |
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Monoisotopic Molecular Weight | 259.904606327 |
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IUPAC Name | (2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid |
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Traditional Name | C6H3cl3O5 |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O |
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InChI Identifier | InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1- |
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InChI Key | ADCWUQBAGPEBME-UPHRSURJSA-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
- Halogenated fatty acid
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Beta-hydroxy ketone
- Unsaturated fatty acid
- 1,3-dicarbonyl compound
- Alpha-branched alpha,beta-unsaturated-ketone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alpha-halocarboxylic acid
- Alpha,beta-unsaturated ketone
- Alpha-chloroketone
- Alpha-haloketone
- Vinylogous halide
- Enone
- Acryloyl-group
- Alpha-halocarboxylic acid or derivatives
- Ketone
- Carboxylic acid derivative
- Vinyl chloride
- Vinyl halide
- Haloalkene
- Chloroalkene
- Carboxylic acid
- Organic oxygen compound
- Organohalogen compound
- Carbonyl group
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alkyl halide
- Alkyl chloride
- 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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2,3,5-Trichloromaleylacetate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C(Cl)C(=O)/C(Cl)=C(/Cl)C(=O)O | 1841.0 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,1TMS,isomer #2 | C[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O | 1802.2 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,1TMS,isomer #3 | C[Si](C)(C)OC(=C(Cl)C(=O)O)/C(Cl)=C(/Cl)C(=O)O | 1920.1 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O[Si](C)(C)C | 1868.3 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O | 1907.8 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,2TMS,isomer #3 | C[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(O[Si](C)(C)C)=C(Cl)C(=O)O | 1895.9 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C | 1862.7 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C | 1844.1 | Standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C | 2063.6 | Standard polar | 33892256 | 2,3,5-Trichloromaleylacetate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(Cl)C(=O)/C(Cl)=C(/Cl)C(=O)O | 2084.0 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O | 2034.4 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=C(Cl)C(=O)O)/C(Cl)=C(/Cl)C(=O)O | 2167.1 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O[Si](C)(C)C(C)(C)C | 2329.1 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O | 2374.1 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(=O)O | 2368.0 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C | 2591.8 | Semi standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C | 2464.3 | Standard non polar | 33892256 | 2,3,5-Trichloromaleylacetate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C | 2456.9 | 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 - 2,3,5-Trichloromaleylacetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ku-2930000000-64fbe07abac2e4eb86ae | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5-Trichloromaleylacetate GC-MS (2 TMS) - 70eV, Positive | splash10-00rl-9124000000-5c52c8a722bdf006d9e1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5-Trichloromaleylacetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5-Trichloromaleylacetate 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 - 2,3,5-Trichloromaleylacetate 10V, Positive-QTOF | splash10-03dl-1190000000-d03650aa455e2fd02f2a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 20V, Positive-QTOF | splash10-03di-0090000000-8de4d599b4d70f2eb041 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 40V, Positive-QTOF | splash10-0006-9100000000-9584c99c08b848b3491b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 10V, Negative-QTOF | splash10-08g0-0590000000-531ea6d394d893ca85eb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 20V, Negative-QTOF | splash10-01ox-0390000000-9fb78f60140d1ed6bfcd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 40V, Negative-QTOF | splash10-00di-4920000000-9fc0a17364aa7a819950 | 2017-10-06 | Wishart Lab | View Spectrum |
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