Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:43:47 UTC |
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Update Date | 2023-02-21 17:20:44 UTC |
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HMDB ID | HMDB0031517 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-3-Hydroxy-5-phenylpentanoic acid |
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Description | (R)-3-Hydroxy-5-phenylpentanoic 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. Based on a literature review very few articles have been published on (R)-3-Hydroxy-5-phenylpentanoic acid. |
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Structure | InChI=1S/C11H14O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14) |
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Synonyms | Value | Source |
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(R)-3-Hydroxy-5-phenylpentanoate | Generator | 3-Hydroxy-5-phenylpentanoate | HMDB |
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Chemical Formula | C11H14O3 |
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Average Molecular Weight | 194.2271 |
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Monoisotopic Molecular Weight | 194.094294314 |
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IUPAC Name | 3-hydroxy-5-phenylpentanoic acid |
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Traditional Name | 3-hydroxy-5-phenylpentanoic acid |
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CAS Registry Number | 21080-41-1 |
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SMILES | OC(CCC1=CC=CC=C1)CC(O)=O |
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InChI Identifier | InChI=1S/C11H14O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14) |
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InChI Key | IMMRMPAXYUIDLR-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
- Hydroxy fatty acid
- Monocyclic benzene moiety
- Fatty acyl
- Fatty acid
- Benzenoid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 129 - 131 °C | 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)-3-Hydroxy-5-phenylpentanoic acid,1TMS,isomer #1 | C[Si](C)(C)OC(CCC1=CC=CC=C1)CC(=O)O | 1785.1 | Semi standard non polar | 33892256 | (R)-3-Hydroxy-5-phenylpentanoic acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)CC(O)CCC1=CC=CC=C1 | 1778.5 | Semi standard non polar | 33892256 | (R)-3-Hydroxy-5-phenylpentanoic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)O[Si](C)(C)C | 1804.9 | Semi standard non polar | 33892256 | (R)-3-Hydroxy-5-phenylpentanoic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC=C1)CC(=O)O | 2027.6 | Semi standard non polar | 33892256 | (R)-3-Hydroxy-5-phenylpentanoic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CC(O)CCC1=CC=CC=C1 | 2016.4 | Semi standard non polar | 33892256 | (R)-3-Hydroxy-5-phenylpentanoic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 2268.0 | 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)-3-Hydroxy-5-phenylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9500000000-b77e628effd42c1266e6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-05fu-7191000000-ecc0f2755709cb56847d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic 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)-3-Hydroxy-5-phenylpentanoic acid 10V, Positive-QTOF | splash10-004j-0900000000-a1a0a2002ce4aa49cfd6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Positive-QTOF | splash10-057j-2900000000-0439c7259b703304fd58 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Positive-QTOF | splash10-0006-9700000000-ece6d69456b9ae4bb40d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 10V, Negative-QTOF | splash10-0006-0900000000-d6a8ea0fbd3c6d1ce4ee | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Negative-QTOF | splash10-0535-2900000000-601ec64ac5753715c8d6 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Negative-QTOF | splash10-0a4l-9500000000-e3e687b5268ee040ca8f | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 10V, Positive-QTOF | splash10-0a4m-4900000000-975b10025d7d317ff73d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Positive-QTOF | splash10-0a4l-9800000000-a7e9eb3bdcfb14403fce | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Positive-QTOF | splash10-00kf-9400000000-0581682cd14e82ec5a3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 10V, Negative-QTOF | splash10-0a7l-1900000000-152033646402ddf24fba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 20V, Negative-QTOF | splash10-0a4i-7900000000-0fa5eace066ec44b7592 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-3-Hydroxy-5-phenylpentanoic acid 40V, Negative-QTOF | splash10-0006-9200000000-5ea3205d8757c4745889 | 2021-09-22 | 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) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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