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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 | PAMDB110187 |
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Identification |
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| Name: |
3-dehydroshikimate |
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| Description: | A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. |
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Structure |
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| Synonyms: | -
3-dehydroshikimic acid
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5-dehydroshikimic acid
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5-dehydroshikimate
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Chemical Formula: |
C7H7O5
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| Average Molecular Weight: |
171.13 |
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| Monoisotopic Molecular
Weight: |
172.0371733673 |
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| InChI Key: |
SLWWJZMPHJJOPH-PHDIDXHHSA-M |
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| InChI: |
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | C([O-])(=O)C1(=CC(=O)C(O)C(O)C1) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom |
Organic compounds |
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| Super Class | Organic oxygen compounds |
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Class |
Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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Direct Parent |
Cyclohexenones |
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| Alternative Parents |
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| Substituents |
- Cyclohexenone
- Secondary alcohol
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organic anion
- Aliphatic homomonocyclic compound
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| Molecular Framework |
Aliphatic homomonocyclic compounds |
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| External Descriptors |
- a small molecule (3-DEHYDRO-SHIKIMATE)
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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: |
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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