Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-05-22 14:17:41 UTC |
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Update Date | 2023-02-21 17:16:16 UTC |
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HMDB ID | HMDB0002207 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxyisoheptanoic acid |
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Description | 3-Hydroxyisoheptanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 3-Hydroxyisoheptanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-hydroxyisoheptanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxyisoheptanoic acid. |
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Structure | InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10) |
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Synonyms | Value | Source |
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3-Hydroxyisoheptanoate | Generator | 3-Hydroxy-5-methylhexanoate | HMDB, Generator | 3-Hydroxy-5-methylhexanoic acid | HMDB | 3-Hydroxyisoheptanoic acid | MeSH |
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Chemical Formula | C7H14O3 |
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Average Molecular Weight | 146.1843 |
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Monoisotopic Molecular Weight | 146.094294314 |
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IUPAC Name | 3-hydroxy-5-methylhexanoic acid |
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Traditional Name | 3-hydroxyisoheptanoic acid |
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CAS Registry Number | 40309-49-7 |
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SMILES | CC(C)CC(O)CC(O)=O |
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InChI Identifier | InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10) |
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InChI Key | SCAWECGFPWPHAR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Hydroxy acids and derivatives |
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Sub Class | Medium-chain hydroxy acids and derivatives |
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Direct Parent | Medium-chain hydroxy acids and derivatives |
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Alternative Parents | |
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Substituents | - Medium-chain hydroxy acid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Branched fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Fatty acid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 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 | 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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3-Hydroxyisoheptanoic acid,1TMS,isomer #1 | CC(C)CC(CC(=O)O)O[Si](C)(C)C | 1278.5 | Semi standard non polar | 33892256 | 3-Hydroxyisoheptanoic acid,1TMS,isomer #2 | CC(C)CC(O)CC(=O)O[Si](C)(C)C | 1265.4 | Semi standard non polar | 33892256 | 3-Hydroxyisoheptanoic acid,2TMS,isomer #1 | CC(C)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1337.1 | Semi standard non polar | 33892256 | 3-Hydroxyisoheptanoic acid,1TBDMS,isomer #1 | CC(C)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C | 1506.7 | Semi standard non polar | 33892256 | 3-Hydroxyisoheptanoic acid,1TBDMS,isomer #2 | CC(C)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C | 1498.9 | Semi standard non polar | 33892256 | 3-Hydroxyisoheptanoic acid,2TBDMS,isomer #1 | CC(C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1767.3 | 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 - 3-Hydroxyisoheptanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-8c7785486d2967623f7f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxyisoheptanoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00g3-9240000000-a93110d8dcfe7473668c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxyisoheptanoic 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 - 3-Hydroxyisoheptanoic acid 10V, Positive-QTOF | splash10-004i-0900000000-4f0f7b8be6306c19d284 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 20V, Positive-QTOF | splash10-06vi-8900000000-8e494c921862c1c9e4b4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 40V, Positive-QTOF | splash10-0a4i-9000000000-0d359b94f30656d44123 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 10V, Negative-QTOF | splash10-0002-1900000000-80487e4978cb411e9e90 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 20V, Negative-QTOF | splash10-0pdj-7900000000-7d31155a461e6459783e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 40V, Negative-QTOF | splash10-0a4i-9000000000-374bd8812777a5fcac69 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 10V, Positive-QTOF | splash10-015j-9200000000-9e20a8918c8904e28e63 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 20V, Positive-QTOF | splash10-0a4i-9000000000-bdcf82166c5593049c51 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 40V, Positive-QTOF | splash10-0536-9000000000-30891312129a2bd8cddb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 10V, Negative-QTOF | splash10-0002-4900000000-4285cef758491224a36a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 20V, Negative-QTOF | splash10-0a4i-9100000000-fb5953d0f4ec22f2d585 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxyisoheptanoic acid 40V, Negative-QTOF | splash10-0006-9000000000-a36d488f6a6b1853e249 | 2021-09-25 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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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