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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110121 |
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Identification |
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| Name: |
prephenate |
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| Description: | A prephenate(2−) obtained by deprotonation of both carboxy groups of (1s,4s)-prephenic acid; major species at pH 7.3. |
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Structure |
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| Synonyms: | - 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid
- 1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid
- 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvate
- Prephenic acid
- 1-Carboxy-4-hydroxy-a-oxo-2,5-cyclohexadiene-1-propanoate
- 1-Carboxy-4-hydroxy-a-oxo-2,5-cyclohexadiene-1-propanoic acid
- 1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoate
- 1-Carboxy-4-hydroxy-?-oxo-2,5-cyclohexadiene-1-propanoate
- 1-Carboxy-4-hydroxy-?-oxo-2,5-cyclohexadiene-1-propanoic acid
- PRE
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Chemical Formula: |
C10H8O6
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| Average Molecular Weight: |
224.17 |
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| Monoisotopic Molecular
Weight: |
226.0477380536 |
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| InChI Key: |
FPWMCUPFBRFMLH-XGAOUMNUSA-L |
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| InChI: |
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ |
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| CAS
number: |
126-49-8 |
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| IUPAC Name: | (1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate |
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Traditional IUPAC Name: |
prephenic acid |
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| SMILES: | C(=O)([O-])C(=O)CC1(C(=O)[O-])(C=CC(O)C=C1) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic acids and derivatives |
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| Sub Class | Keto acids and derivatives |
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Direct Parent |
Gamma-keto acids and derivatives |
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| Alternative Parents |
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| Substituents |
- Gamma-keto acid
- Dicarboxylic acid or derivatives
- Alpha-keto acid
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework |
Aliphatic homomonocyclic 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: |
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References |
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| References: |
Not Available |
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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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