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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 | PAMDB110168 |
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Identification |
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| Name: |
3-dehydroquinate |
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| Description: | A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. |
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Structure |
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| Synonyms: | -
3-dehydroquinic acid
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5-dehydroquinic acid
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5-dehydroquinate
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5-de-H-quinate
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Chemical Formula: |
C7H9O6
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| Average Molecular Weight: |
189.14 |
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| Monoisotopic Molecular
Weight: |
190.0477380536 |
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| InChI Key: |
WVMWZWGZRAXUBK-SYTVJDICSA-M |
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| InChI: |
InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate |
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Traditional IUPAC Name: |
3-dehydroquinic acid |
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| SMILES: | C1(C(O)C(O)C(=O)CC(O)(C([O-])=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 cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. |
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Kingdom |
Organic compounds |
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| Super Class | Organooxygen compounds |
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Class |
Alcohols and polyols |
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| Sub Class | Cyclic alcohols and derivatives |
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Direct Parent |
Cyclitols and derivatives |
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| Alternative Parents |
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| Substituents |
- Cyclitol derivative
- Cyclohexanone
- Cyclohexanol
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Cyclic ketone
- Secondary alcohol
- Polyol
- Ketone
- 1,2-diol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Carbonyl group
- 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: | -1 |
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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: |
Not Available |
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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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