Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-08 14:58:34 UTC |
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Update Date | 2022-03-07 03:17:33 UTC |
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HMDB ID | HMDB0029166 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-3-hydroxyvaleric acid |
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Description | 2-Methyl-3-hydroxyvaleric acid, also known as 3-hydroxy-2-methylvalerate, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review a significant number of articles have been published on 2-Methyl-3-hydroxyvaleric acid. |
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Structure | InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) |
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Synonyms | Value | Source |
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2-Methyl-3-hydroxyvalerate | Generator | 3-Hydroxy-2-methylvalerate | HMDB | 3-Hydroxy-2-methylpentanoate | HMDB | 3-Hydroxy-2-methylvaleric acid | HMDB |
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Chemical Formula | C6H12O3 |
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Average Molecular Weight | 132.1577 |
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Monoisotopic Molecular Weight | 132.07864425 |
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IUPAC Name | 3-hydroxy-2-methylpentanoic acid |
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Traditional Name | 3-hydroxy-2-methylpentanoic acid |
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CAS Registry Number | 28892-73-1 |
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SMILES | CCC(O)C(C)C(O)=O |
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InChI Identifier | InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) |
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InChI Key | NVIHALDXJWGLFD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Hydroxy fatty acids |
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Alternative Parents | |
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Substituents | - Beta-hydroxy acid
- Branched fatty acid
- Hydroxy fatty acid
- Short-chain hydroxy acid
- Methyl-branched fatty acid
- Hydroxy acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Methyl-3-hydroxyvaleric acid,1TMS,isomer #1 | CCC(O[Si](C)(C)C)C(C)C(=O)O | 1222.2 | Semi standard non polar | 33892256 | 2-Methyl-3-hydroxyvaleric acid,1TMS,isomer #2 | CCC(O)C(C)C(=O)O[Si](C)(C)C | 1137.0 | Semi standard non polar | 33892256 | 2-Methyl-3-hydroxyvaleric acid,2TMS,isomer #1 | CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C | 1273.6 | Semi standard non polar | 33892256 | 2-Methyl-3-hydroxyvaleric acid,1TBDMS,isomer #1 | CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O | 1441.1 | Semi standard non polar | 33892256 | 2-Methyl-3-hydroxyvaleric acid,1TBDMS,isomer #2 | CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C | 1371.2 | Semi standard non polar | 33892256 | 2-Methyl-3-hydroxyvaleric acid,2TBDMS,isomer #1 | CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C | 1694.9 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-3-hydroxyvaleric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9100000000-c77e714fa25ca86c7f09 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-3-hydroxyvaleric acid GC-MS (2 TMS) - 70eV, Positive | splash10-00ar-9730000000-2090be8a55197cd84174 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-3-hydroxyvaleric acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-3-hydroxyvaleric acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 10V, Positive-QTOF | splash10-0159-3900000000-b7479e4ae46ce765a84b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 20V, Positive-QTOF | splash10-014i-9600000000-499dc986196a7e19f15b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 40V, Positive-QTOF | splash10-066r-9000000000-820417ce16de045a909f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 10V, Negative-QTOF | splash10-001i-2900000000-7bb52492419e78ad823b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 20V, Negative-QTOF | splash10-05tr-9200000000-c111c9e17baa4a6a6330 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 40V, Negative-QTOF | splash10-0a4r-9000000000-60e73d535852d3356b65 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 10V, Positive-QTOF | splash10-014i-9300000000-6d71a8572110a28cf9a9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 20V, Positive-QTOF | splash10-0a4i-9000000000-0842f6b29e29b826b3cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 40V, Positive-QTOF | splash10-052f-9000000000-8b1630673f977a944f69 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 10V, Negative-QTOF | splash10-001i-5900000000-10e04cd8c4a8c3804d47 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 20V, Negative-QTOF | splash10-0a4i-9000000000-1c87173d2679b8be0463 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxyvaleric acid 40V, Negative-QTOF | splash10-0a4i-9000000000-46c7ef1ed9bbc3f1e685 | 2021-09-22 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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