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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 | PAMDB120424 |
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Identification |
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| Name: |
3,5-cyclohexadiene-1,2-diol-1-carboxylate |
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| Description: | The (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. |
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Structure |
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| Synonyms: | - (1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate
- (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
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Chemical Formula: |
C7H7O4 |
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| Average Molecular Weight: |
155.13 |
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| Monoisotopic Molecular
Weight: |
156.04225 |
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| InChI Key: |
PUCYIVFXTPWJDD-CAHLUQPWSA-M |
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| InChI: | InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | C([O-])(=O)C1(O)(C=CC=CC(O)1) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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Kingdom |
Organic compounds |
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| Super Class | Organic acids and derivatives |
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Class |
Hydroxy acids and derivatives |
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| Sub Class | Beta hydroxy acids and derivatives |
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Direct Parent |
Beta hydroxy acids and derivatives |
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| Alternative Parents |
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| Substituents |
- Beta-hydroxy acid
- Tertiary alcohol
- Secondary alcohol
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic anion
- Aliphatic homomonocyclic compound
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| Molecular Framework |
Aliphatic homomonocyclic compounds |
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| External Descriptors |
- cyclohexadienecarboxylate (CHEBI:17708)
- an aromatic compound (CPD-290)
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Physical Properties |
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| State: |
Not Available |
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| Charge: | -1 |
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Melting point: |
Not Available |
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| Experimental Properties: |
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: |
Not Available |
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References |
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| References: |
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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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