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 | PAMDB110198 |
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Identification |
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Name: |
3-methyl-2-oxobutanoate |
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Description: | A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. |
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Structure |
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Synonyms: | -
2-oxo-3-methylbutanoate
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2-oxoisovalerate
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α-keto-isovaleric acid
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α-ketoisopentanoic acid
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α-keto-isovalerate
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α-oxoisovalerate
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α-ketovaline
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2-keto-isovalerate
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2-ketovaline
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α-keto-valine
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2-oxoisopentanoate
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2-keto-3-methylbutyric acid
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Chemical Formula: |
C5H7O3
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Average Molecular Weight: |
115.11 |
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Monoisotopic Molecular
Weight: |
116.0473441231 |
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InChI Key: |
QHKABHOOEWYVLI-UHFFFAOYSA-M |
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InChI: |
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 |
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CAS
number: |
759-05-7 |
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IUPAC Name: | 3-methyl-2-oxobutanoate |
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Traditional IUPAC Name: |
?-ketoisovalerate |
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SMILES: | CC(C(C([O-])=O)=O)C |
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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: |
Solid |
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Charge: | -1 |
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Melting point: |
31.5 °C |
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Experimental Properties: |
Property | Value | Reference |
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Melting Point | 31.5 °C | 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: |
- Valine, Leucine and Isoleucine Degradation pae00280
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Spectra |
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Spectra: |
Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | splash10-000i-9500000000-ff936b879a69b5d118f8 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | splash10-000i-8920000000-e37b37d64d43dcf763f0 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS) | splash10-000i-9400000000-e3995acc4818a98d0f48 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS) | splash10-0f79-9720000000-5d89487273e44ea61a68 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-000i-9000000000-10ab58a33e9ca7dbace0 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-000i-9000000000-ad51ff01c94b6046ad64 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-014i-0900000000-9993174a7b1801b90ddb | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-00xr-9500000000-293818b81e0879b6feb2 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-00di-9000000000-75058f27a2178b9cf121 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0006-9000000000-4c20af39e8ee009d5278 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00r2-9400000000-21f8c3fae79161c82099 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9000000000-5f25e41413738bb6b5d7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-801af00dea93fcfd637d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-8900000000-5185c7dfc72c25069904 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xs-9200000000-7e2a275a65197f96f5d7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0600-9000000000-0013e0ff06f9896a1337 | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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2D NMR | [1H,1H] 2D NMR Spectrum | Not Available |
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References |
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References: |
- Dickinson JR, Harrison SJ, Hewlins MJ (1998)An investigation of the metabolism of valine to isobutyl alcohol in Saccharomyces cerevisiae. The Journal of biological chemistry 273, Pubmed: 9748245
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Synthesis Reference: |
Pirrung, Michael C.; Ha, Hyun Joon; Holmes, Christopher P. Purification and inhibition of spinach a,b-dihydroxyacid dehydratase . Journal of Organic Chemistry (1989), 54(7), 1543-8. |
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Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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External Links: |
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