Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2023-02-21 17:14:45 UTC |
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HMDB ID | HMDB0000351 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (2S,3R)-3-Hydroxy-2-methylbutanoic acid |
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Description | (2S,3R)-3-Hydroxy-2-methylbutanoic acid, also known as 3-hydroxy-2-methyl-[R-(r*,s*)]-butanoate or (2S,3R)-nilic acid, 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 very few articles have been published on (2S,3R)-3-Hydroxy-2-methylbutanoic acid. |
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Structure | InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1 |
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Synonyms | Value | Source |
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(2S,3R)-3-Hydroxy-2-methylbutanoate | Generator | 3-Hydroxy-2-methyl-[R-(r*,s*)]-butanoate | HMDB | 3-Hydroxy-2-methyl-[R-(r*,s*)]-butanoic acid | HMDB | 3-Hydroxy-2-methyl-[R-(R,S)]-butanoate | HMDB | (2S,3R)-3-Hydroxy-2-methylbutyric acid | HMDB | (2S,3R)-Nilic acid | HMDB | 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid | HMDB | HMBA | HMDB | (2S,3R)-3-Hydroxy-2-methylbutanoic acid | HMDB |
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Chemical Formula | C5H10O3 |
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Average Molecular Weight | 118.1311 |
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Monoisotopic Molecular Weight | 118.062994186 |
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IUPAC Name | (2S,3R)-3-hydroxy-2-methylbutanoic acid |
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Traditional Name | (2S,3R)-3-hydroxy-2-methylbutanoic acid |
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CAS Registry Number | 71526-30-2 |
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SMILES | C[C@@H](O)[C@H](C)C(O)=O |
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InChI Identifier | InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/m0/s1 |
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InChI Key | VEXDRERIMPLZLU-IUYQGCFVSA-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 | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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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 Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TMS,isomer #1 | C[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C | 1128.6 | Semi standard non polar | 33892256 | (2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TMS,isomer #2 | C[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O | 1061.3 | Semi standard non polar | 33892256 | (2S,3R)-3-Hydroxy-2-methylbutanoic acid,2TMS,isomer #1 | C[C@H](C(=O)O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C | 1206.7 | Semi standard non polar | 33892256 | (2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TBDMS,isomer #1 | C[C@H](C(=O)O)[C@@H](C)O[Si](C)(C)C(C)(C)C | 1367.1 | Semi standard non polar | 33892256 | (2S,3R)-3-Hydroxy-2-methylbutanoic acid,1TBDMS,isomer #2 | C[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O | 1283.7 | Semi standard non polar | 33892256 | (2S,3R)-3-Hydroxy-2-methylbutanoic acid,2TBDMS,isomer #1 | C[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C | 1646.1 | 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 - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0097-9100000000-4296c67313a78a015074 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00y1-9820000000-7256ed8afed29ebf4daa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated) | splash10-0r0r-9200000000-a7d6bf6e90c8c752f69c | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated) | splash10-0a4j-9000000000-fe9a2716010ffb94cff8 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated) | splash10-0a4l-9000000000-715b545170085466a6b2 | 2012-07-24 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Positive-QTOF | splash10-0uxr-3900000000-d8f24d02712f429591a7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Positive-QTOF | splash10-0zgi-9800000000-0821ba5748054e7de369 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Positive-QTOF | splash10-0a4i-9000000000-e5b2f743cb4dd5e99ec5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Negative-QTOF | splash10-014i-5900000000-587bb9b1fdf10856b3a1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Negative-QTOF | splash10-05fr-9100000000-a33491d8a46967cdd2d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Negative-QTOF | splash10-0a4i-9000000000-1ec2b5bb3af9f3c925ca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Negative-QTOF | splash10-01b9-8900000000-6e362f577b3d827a8387 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Negative-QTOF | splash10-05fr-9100000000-6950ab2628a11bf6839a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Negative-QTOF | splash10-052f-9000000000-5278bf25a974c9f30369 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 10V, Positive-QTOF | splash10-0zgi-9400000000-aee3a280a6df1ae985b6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 20V, Positive-QTOF | splash10-0002-9000000000-45e4e2c8c6ea7216859f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3R)-3-Hydroxy-2-methylbutanoic acid 40V, Positive-QTOF | splash10-052b-9000000000-845222220a578798d8ce | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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