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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110036 |
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Identification |
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| Name: |
cis,cis-muconate |
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| Description: | A muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. |
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Structure |
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| Synonyms: | -
cis,cis-hexadienedioate
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(2Z,4Z)-hexa-2,4-dienedioate
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Chemical Formula: |
C6H4O4
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| Average Molecular Weight: |
140.1 |
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| Monoisotopic Molecular
Weight: |
142.026608681 |
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| InChI Key: |
TXXHDPDFNKHHGW-CCAGOZQPSA-L |
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| InChI: |
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- |
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| CAS
number: |
1119-72-8 |
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| IUPAC Name: | (2Z,4Z)-hexa-2,4-dienedioate |
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Traditional IUPAC Name: |
muconic acid |
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| SMILES: | [CH]([CH]=CC([O-])=O)=[CH]C([O-])=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities 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 |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Lipids and lipid-like molecules |
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| Sub Class | Fatty Acyls |
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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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Physical Properties |
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| State: |
Solid |
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| Charge: | -2 |
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Melting point: |
Not Available |
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| Experimental 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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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
| Spectrum Type | Description | Splash Key | |
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| LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated) | splash10-0a4i-9500000000-9bfca1b46934aca91417 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated) | splash10-0a4i-9100000000-f73acaf474e29ae6ad02 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated) | splash10-0a4i-9100000000-f2b4bdcda5ec550eb792 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-0006-2900000000-1ba3b45cf195a5a99f0c | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-0a4i-9000000000-dfbcd30eacb1562a4b6e | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-0a4i-9000000000-55d282ca59f262ec6571 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0a4i-9000000000-6d6fa71ac1d98156ceb5 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-0a4i-9000000000-b0b000b29f1354ee4c06 | View in MoNA |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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| References: |
- Jaff? M. Cleavage of the benzene ring in the organism. 1. The excretion of muconic acid in the urine after ingestion of benzene. Z Physiol Chem 62:58-67 (1909)
- Parke DV, Williams RT. Studies in detoxication 44. The metabolism of benzene. The muconic acid excreted by rabbits receiving benzene. Determination of the isomeric muconic acids. Biochem J 51:339-348 (1952).
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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