Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:10:58 UTC |
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Update Date | 2022-03-07 02:56:17 UTC |
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HMDB ID | HMDB0039652 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one |
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Description | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one. |
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Structure | InChI=1S/C8H12O2/c1-4-5(2)7(9)8(10)6(4)3/h4-5,10H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C8H12O2 |
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Average Molecular Weight | 140.1797 |
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Monoisotopic Molecular Weight | 140.083729628 |
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IUPAC Name | 2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one |
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Traditional Name | 2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one |
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CAS Registry Number | 109682-87-3 |
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SMILES | CC1C(C)C(=O)C(O)=C1C |
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InChI Identifier | InChI=1S/C8H12O2/c1-4-5(2)7(9)8(10)6(4)3/h4-5,10H,1-3H3 |
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InChI Key | RMXYMRMUZJILGN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Enol
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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 | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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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2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(=O)C(C)C1C | 1263.5 | Semi standard non polar | 33892256 | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,1TMS,isomer #2 | CC1=C(O)C(O[Si](C)(C)C)=C(C)C1C | 1299.4 | Semi standard non polar | 33892256 | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,2TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C1C | 1439.0 | Semi standard non polar | 33892256 | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,2TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C1C | 1438.7 | Standard non polar | 33892256 | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C)C1C | 1512.9 | Semi standard non polar | 33892256 | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,1TBDMS,isomer #2 | CC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C(C)C1C | 1536.8 | Semi standard non polar | 33892256 | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,2TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)C1C | 1900.1 | Semi standard non polar | 33892256 | 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one,2TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)C1C | 1905.5 | 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 - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0560-9400000000-108b7894d40aad538844 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one GC-MS (1 TMS) - 70eV, Positive | splash10-01xt-6900000000-83460a2468399fe48b70 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 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 - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 10V, Positive-QTOF | splash10-0006-1900000000-0ef4571a50024d8ff76c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 20V, Positive-QTOF | splash10-0zfu-9200000000-a5805d901432bbf7f7dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 40V, Positive-QTOF | splash10-0zfr-9000000000-dfd89b500106994ac37f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 10V, Negative-QTOF | splash10-000i-0900000000-e9bed322ffae4a5760d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 20V, Negative-QTOF | splash10-000i-2900000000-fa9fc8bdbdcded5754e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 40V, Negative-QTOF | splash10-0a4i-9400000000-22129698772ef7a77dec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 10V, Negative-QTOF | splash10-000i-0900000000-a5734f49b62679635a5a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 20V, Negative-QTOF | splash10-000i-1900000000-ef9e68683560cab84a84 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 40V, Negative-QTOF | splash10-0a4r-9600000000-a0615647847447c4579f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 10V, Positive-QTOF | splash10-0006-5900000000-17710168e8ce4682bf5e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 20V, Positive-QTOF | splash10-05od-9500000000-56a9c08a44e6a8afe783 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one 40V, Positive-QTOF | splash10-0a4i-9000000000-b74dfd39caea00887e9b | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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