Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 05:24:14 UTC |
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Update Date | 2022-03-07 03:17:57 UTC |
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HMDB ID | HMDB0062661 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cis,trans-muconate |
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Description | Cis,trans-muconate is also known as (e,Z)-Muconate or cis,trans-1,3-Butadiene-1,4-dicarboxylate. Cis,trans-muconate is considered to be soluble (in water) and acidic condition. It can be found in Pseudomonas and Escherichia (https://link.springer.com/article/10.1007/BF00250491). |
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Structure | InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10) |
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Synonyms | Value | Source |
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1,3-Butadiene-1,4-dicarboxylic acid | ChEBI | 2,4-Hexadienedioic acid | ChEBI | Butadiene-1,4-dicarboxylic acid | ChEBI | 1,3-Butadiene-1,4-dicarboxylate | Generator | 2,4-Hexadienedioate | Generator | Butadiene-1,4-dicarboxylate | Generator | Muconate | Generator | cis,trans-Muconic acid | Generator |
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Chemical Formula | C6H6O4 |
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Average Molecular Weight | 142.11 |
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Monoisotopic Molecular Weight | 142.026608673 |
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IUPAC Name | hexa-2,4-dienedioic acid |
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Traditional Name | 2,4-hexadienedioic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C=CC=CC(O)=O |
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InChI Identifier | InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10) |
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InChI Key | TXXHDPDFNKHHGW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- 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 | |
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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 | Solid |
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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 | 37.4 g/l | ALOGPS | LogP | 0.69 | ALOGPS |
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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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Cis,trans-muconate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC=CC(=O)O | 1583.1 | Semi standard non polar | 33892256 | Cis,trans-muconate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC=CC(=O)O | 1583.1 | Semi standard non polar | 33892256 | Cis,trans-muconate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C | 1642.4 | Semi standard non polar | 33892256 | Cis,trans-muconate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C | 1642.4 | Semi standard non polar | 33892256 | Cis,trans-muconate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O | 1841.7 | Semi standard non polar | 33892256 | Cis,trans-muconate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O | 1841.7 | Semi standard non polar | 33892256 | Cis,trans-muconate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C(C)(C)C | 2116.3 | Semi standard non polar | 33892256 | Cis,trans-muconate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C=CC=CC(=O)O[Si](C)(C)C(C)(C)C | 2116.3 | 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 - Cis,trans-muconate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cis,trans-muconate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cis,trans-muconate 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 - Cis,trans-muconate 10V, Positive-QTOF | splash10-004i-1900000000-af70de4037dff7de9451 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Positive-QTOF | splash10-004j-9700000000-9bf9b99450c76793d87b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Positive-QTOF | splash10-0ug0-9000000000-227dbb1efce65ff24c43 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 10V, Negative-QTOF | splash10-0006-1900000000-70540641b312f5201a47 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Negative-QTOF | splash10-006x-3900000000-2f635f40772c5e68fd4d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Negative-QTOF | splash10-0fi4-9400000000-803dce4e7fbd2d6c9ac7 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 10V, Positive-QTOF | splash10-004j-9600000000-3e5c79b293ac84a6a831 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Positive-QTOF | splash10-004i-9200000000-b7fce2b042b06e3cb276 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Positive-QTOF | splash10-0udr-9000000000-5b8045afa89b9f96b99d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 10V, Negative-QTOF | splash10-0002-9200000000-5b62b2b14bc9b75cd848 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 20V, Negative-QTOF | splash10-0fb9-9000000000-20df0bac53b1a654f39b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cis,trans-muconate 40V, Negative-QTOF | splash10-0fb9-9000000000-e2a3f3d1e8945188e022 | 2021-09-23 | 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) | 2021-09-25 | 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 | 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, 100 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, 1000 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 |
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