Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2022-09-09 19:57:04 UTC |
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Update Date | 2022-09-22 18:34:43 UTC |
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HMDB ID | HMDB0341247 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3-dihydroxyisovaleric acid |
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Description | 2,3-Dihydroxyisovaleric acid, also known as 2,3-dihydroxy-3-methylbutyrate or a,b-dihydroxyisovalerate, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 2,3-Dihydroxyisovaleric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8) |
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Synonyms | Value | Source |
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2,3-Dihydroxy-3-methylbutyric acid | ChEBI | 2,3-Dihydroxy-isovaleric acid | ChEBI | alpha,beta-Dihydroxyisovaleric acid | ChEBI | 2,3-Dihydroxy-isovalerate | Kegg | 2,3-Dihydroxy-3-methylbutyrate | Generator | a,b-Dihydroxyisovalerate | Generator | a,b-Dihydroxyisovaleric acid | Generator | alpha,beta-Dihydroxyisovalerate | Generator | Α,β-dihydroxyisovalerate | Generator | Α,β-dihydroxyisovaleric acid | Generator | 2,3-Dihydroxyisovalerate | Generator | alpha,beta-Dihydroxyisovaleric acid, (+-)-isomer | MeSH | alpha,beta-Dihydroxyisovaleric acid, (R)-isomer | MeSH | alpha,beta-Dihydroxyisovaleric acid, monosodium salt | MeSH |
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Chemical Formula | C5H10O4 |
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Average Molecular Weight | 134.1305 |
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Monoisotopic Molecular Weight | 134.057908808 |
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IUPAC Name | 2,3-dihydroxy-3-methylbutanoic acid |
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Traditional Name | 2,3-dihydroxyisovaleric acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)C(O)C(O)=O |
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InChI Identifier | InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8) |
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InChI Key | JTEYKUFKXGDTEU-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 | - Branched fatty acid
- Methyl-branched fatty acid
- Short-chain hydroxy acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Tertiary alcohol
- 1,2-diol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available |
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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 - 2,3-dihydroxyisovaleric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9000000000-59e6990530d950227520 | 2016-09-22 | 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 - 2,3-dihydroxyisovaleric acid 10V, Positive-QTOF | splash10-00kr-4900000000-196ffbbf313a33f24f27 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-dihydroxyisovaleric acid 20V, Positive-QTOF | splash10-00ri-9300000000-aebebbbe2c7c11465a67 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-dihydroxyisovaleric acid 40V, Positive-QTOF | splash10-0006-9000000000-92af6a04d8cb7601ab35 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-dihydroxyisovaleric acid 10V, Negative-QTOF | splash10-0019-9500000000-2837622949a6bd688094 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-dihydroxyisovaleric acid 20V, Negative-QTOF | splash10-00s9-9400000000-0fc7aa81197fc5feb444 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-dihydroxyisovaleric acid 40V, Negative-QTOF | splash10-00dr-9000000000-45f3b95b2f30ea8445c1 | 2015-09-15 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum |
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