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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 | PAMDB120120 |
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Identification |
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| Name: |
2-oxovalerate |
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| Description: | A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. |
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Structure |
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| Synonyms: | - 2-Oxopentanoate
- 2-oxopentanoate
- 2-oxovalerate
- α-ketovalerate
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Chemical Formula: |
C5H7O3 |
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| Average Molecular Weight: |
115.108 |
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| Monoisotopic Molecular
Weight: |
116.04734 |
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| InChI Key: |
KDVFRMMRZOCFLS-UHFFFAOYSA-M |
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| InChI: | InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 |
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| CAS
number: |
1821-02-9 |
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| IUPAC Name: | 2-oxopentanoate |
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Traditional IUPAC Name: |
?-oxopentanoic acid |
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| SMILES: | CCCC(=O)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 short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. |
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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 |
Short-chain keto acids and derivatives |
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| Alternative Parents |
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| Substituents |
- Branched fatty acid
- Methyl-branched fatty acid
- Short-chain keto acid
- Alpha-keto acid
- Fatty acyl
- Alpha-hydroxy ketone
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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: |
Liquid |
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| Charge: | -1 |
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Melting point: |
6.5 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 6.5 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | 0.35 | 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: |
- Lee SH, Kim SO, Chung BC: Gas chromatographic-mass spectrometric determination of urinary oxoacids using O-(2,3,4,5,6-pentafluorobenzyl)oxime-trimethylsilyl ester derivatization and cation-exchange chromatography. J Chromatogr B Biomed Sci Appl. 1998 Nov 20;719(1-2):1-7. [9869358 ]
- Fu X, Kimura M, Iga M, Yamaguchi S: Gas chromatographic-mass spectrometric screening for organic acidemias using dried urine filter paper: determination of alpha-ketoacids. J Chromatogr B Biomed Sci Appl. 2001 Jul 5;758(1):87-94. [11482739 ]
- Wang ZJ, Zaitsu K, Ohkura Y: High-performance liquid chromatographic determination of alpha-keto acids in human serum and urine using 1,2-diamino-4,5-methylenedioxybenzene as a precolumn fluorescence derivatization reagent. J Chromatogr. 1988 Sep 9;430(2):223-31. [3235498 ]
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| Synthesis Reference: |
Lieberman, Irving; Barker, H. A. b-Keto acid formation and decomposition by preparations of Clostridium kluyveri. Journal of Bacteriology (1954), 68 329-33. |
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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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