Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:11:40 UTC |
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Update Date | 2021-09-26 22:53:19 UTC |
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HMDB ID | HMDB0245089 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Cyclohexen-1-one |
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Description | 2-cyclohexen-1-one, also known as 3-oxocyclohexene, belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 2-cyclohexen-1-one is a green, pesticide, and roasted tasting compound. Based on a literature review a significant number of articles have been published on 2-cyclohexen-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-cyclohexen-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Cyclohexen-1-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 |
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Synonyms | Value | Source |
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1-Cyclohexen-3-one | ChEBI | 2-Cyclohexenone | ChEBI | 3-Oxocyclohexene | ChEBI | Cyclohexen-3-one | ChEBI | 2-Cyclohexen-1-one, 18O-labeled | MeSH | 2-Cyclohexen-1-one, ion(1-) | MeSH |
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Chemical Formula | C6H8O |
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Average Molecular Weight | 96.129 |
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Monoisotopic Molecular Weight | 96.057514878 |
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IUPAC Name | cyclohex-2-en-1-one |
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Traditional Name | cyclohexenone |
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CAS Registry Number | Not Available |
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SMILES | O=C1CCCC=C1 |
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InChI Identifier | InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 |
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InChI Key | FWFSEYBSWVRWGL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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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 | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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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2-Cyclohexen-1-one,1TMS,isomer #1 | C[Si](C)(C)OC1=CCCC=C1 | 1157.7 | Semi standard non polar | 33892256 | 2-Cyclohexen-1-one,1TMS,isomer #1 | C[Si](C)(C)OC1=CCCC=C1 | 1046.6 | Standard non polar | 33892256 | 2-Cyclohexen-1-one,1TMS,isomer #1 | C[Si](C)(C)OC1=CCCC=C1 | 1453.9 | Standard polar | 33892256 | 2-Cyclohexen-1-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CCCC=C1 | 1364.8 | Semi standard non polar | 33892256 | 2-Cyclohexen-1-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CCCC=C1 | 1257.3 | Standard non polar | 33892256 | 2-Cyclohexen-1-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CCCC=C1 | 1678.9 | Standard 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-Cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9000000000-3375d0490ed8b983e9f9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Cyclohexen-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-Cyclohexen-1-one 10V, Positive-QTOF | splash10-0002-9000000000-66de87fb4c6d7ffa8fa3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 20V, Positive-QTOF | splash10-0002-9000000000-63a2453291d9e195b164 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 40V, Positive-QTOF | splash10-0v03-9000000000-d323be5771a5b59dc6af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 10V, Negative-QTOF | splash10-0002-9000000000-f0332b7a96a83bffedf1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 20V, Negative-QTOF | splash10-0002-9000000000-f0332b7a96a83bffedf1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 40V, Negative-QTOF | splash10-0fte-9000000000-a66b3b93bc8720c68aa1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 10V, Positive-QTOF | splash10-0002-9000000000-928fb0a16cb41b997960 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 20V, Positive-QTOF | splash10-002b-9000000000-a19c65f78a294f6d1e21 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 40V, Positive-QTOF | splash10-0ufu-9000000000-72863d5f102253e2f634 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 10V, Negative-QTOF | splash10-0002-9000000000-dc75a71cd84167e751db | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 20V, Negative-QTOF | splash10-0002-9000000000-92585ffce071060ea674 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Cyclohexen-1-one 40V, Negative-QTOF | splash10-0006-9000000000-ab2f5d6d9541336b9ee2 | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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