Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2006-05-22 14:17:45 UTC |
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Update Date | 2021-09-14 15:47:11 UTC |
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HMDB ID | HMDB0002264 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-2-Hydroxycaprylic acid |
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Description | (R)-2-Hydroxycaprylic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (R)-2-Hydroxycaprylic acid. |
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Structure | InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 |
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Synonyms | Value | Source |
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(R)-2-Hydroxycaprylate | Generator | (R)-2-Hydroxyoctanoate | HMDB | (R)-2-Hydroxyoctanoic acid | HMDB | (R)-a-Hydroxycaprylate | HMDB | (R)-a-Hydroxycaprylic acid | HMDB | (R)-alpha-Hydroxycaprylate | HMDB | (R)-alpha-Hydroxycaprylic acid | HMDB | 2-Hydroxy-D-octanoate | HMDB | 2-Hydroxy-D-octanoic acid | HMDB | 2-Hydroxy-delta-octanoate | HMDB | 2-Hydroxy-delta-octanoic acid | HMDB | D-2-Hydroxyoctanoate | HMDB | D-2-Hydroxyoctanoic acid | HMDB | delta-2-Hydroxyoctanoate | HMDB | delta-2-Hydroxyoctanoic acid | HMDB | 2R-Hydroxy-octanoate | Generator, HMDB |
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Chemical Formula | C8H16O3 |
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Average Molecular Weight | 160.2108 |
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Monoisotopic Molecular Weight | 160.109944378 |
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IUPAC Name | (2R)-2-hydroxyoctanoic acid |
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Traditional Name | D-2-hydroxyoctanoic acid |
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CAS Registry Number | 30117-44-3 |
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SMILES | CCCCCC[C@@H](O)C(O)=O |
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InChI Identifier | InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 |
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InChI Key | JKRDADVRIYVCCY-SSDOTTSWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- 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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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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(R)-2-Hydroxycaprylic acid,1TMS,isomer #1 | CCCCCC[C@@H](O[Si](C)(C)C)C(=O)O | 1406.1 | Semi standard non polar | 33892256 | (R)-2-Hydroxycaprylic acid,1TMS,isomer #2 | CCCCCC[C@@H](O)C(=O)O[Si](C)(C)C | 1333.4 | Semi standard non polar | 33892256 | (R)-2-Hydroxycaprylic acid,2TMS,isomer #1 | CCCCCC[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1458.9 | Semi standard non polar | 33892256 | (R)-2-Hydroxycaprylic acid,1TBDMS,isomer #1 | CCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O | 1626.5 | Semi standard non polar | 33892256 | (R)-2-Hydroxycaprylic acid,1TBDMS,isomer #2 | CCCCCC[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C | 1560.8 | Semi standard non polar | 33892256 | (R)-2-Hydroxycaprylic acid,2TBDMS,isomer #1 | CCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 1910.4 | 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 - (R)-2-Hydroxycaprylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-890554b11e06b21369e8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2-Hydroxycaprylic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00kr-9140000000-3722662911cf632a3db8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2-Hydroxycaprylic 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 - (R)-2-Hydroxycaprylic acid 10V, Positive-QTOF | splash10-01ox-0900000000-6593e0937f6ec62d47ce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 20V, Positive-QTOF | splash10-00ku-9800000000-2ee8087a7bc4c5a7a1a1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 40V, Positive-QTOF | splash10-052f-9000000000-e4e087704c73cc1a9643 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 10V, Negative-QTOF | splash10-0a4i-0900000000-ea9909ca4262eb8216a0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 20V, Negative-QTOF | splash10-07bp-2900000000-c9a1667de6cb3d4c547b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 40V, Negative-QTOF | splash10-02im-9200000000-8aeb0201ddf350255af6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 10V, Negative-QTOF | splash10-0a4i-0900000000-1616b530bf1107bb502f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 20V, Negative-QTOF | splash10-0900-1900000000-5a0164ea551ca57d4d2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 40V, Negative-QTOF | splash10-0006-9000000000-b05a5cabfbd457c9a0cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 10V, Positive-QTOF | splash10-0ap1-9200000000-1e87c3f8d09f7ccca821 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 20V, Positive-QTOF | splash10-052f-9000000000-2968ffe0d95bc4c5477c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxycaprylic acid 40V, Positive-QTOF | splash10-052f-9000000000-2c1b8a8f530ee430c2b7 | 2021-09-22 | 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, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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