Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:44:11 UTC |
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Update Date | 2023-02-21 17:20:54 UTC |
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HMDB ID | HMDB0031582 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-Methyl-3,5-heptadien-2-one |
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Description | 6-Methyl-3,5-heptadien-2-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 6-Methyl-3,5-heptadien-2-one is a sweet, cinnamon, and coconut tasting compound. 6-Methyl-3,5-heptadien-2-one has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 6-methyl-3,5-heptadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 6-Methyl-3,5-heptadien-2-one. |
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Structure | InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4- |
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Synonyms | Value | Source |
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(3E)-6-Methyl-3,5-heptadien-2-one | HMDB | 2-Methyl-2,4-heptadien-6-one | HMDB | 2-Methylhepta-2,4-dien-6-one | HMDB | 6-Methyl-(e)-3,5-heptadien-2-one | HMDB | 6-Methyl-3,5-heptadiene-2-one | HMDB | 6-Methyl-3,5-heptadienone-2 | HMDB | 6-Methyl-hepta-3,5-diene-2-one | HMDB | 6-Methylhepta-3,5-dien-2-one | HMDB | FEMA 3363 | HMDB | Methylheptadienone | HMDB |
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Chemical Formula | C8H12O |
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Average Molecular Weight | 124.1803 |
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Monoisotopic Molecular Weight | 124.088815006 |
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IUPAC Name | (3Z)-6-methylhepta-3,5-dien-2-one |
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Traditional Name | (3Z)-6-methylhepta-3,5-dien-2-one |
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CAS Registry Number | 1604-28-0 |
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SMILES | CC(C)=C\C=C/C(C)=O |
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InChI Identifier | InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4- |
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InChI Key | KSKXSFZGARKWOW-XQRVVYSFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. |
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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 | Enones |
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Alternative Parents | |
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Substituents | - Enone
- Acryloyl-group
- Ketone
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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Disposition | |
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Process | Not Available |
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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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6-Methyl-3,5-heptadien-2-one,1TMS,isomer #1 | C=C(/C=C\C=C(C)C)O[Si](C)(C)C | 1241.0 | Semi standard non polar | 33892256 | 6-Methyl-3,5-heptadien-2-one,1TMS,isomer #1 | C=C(/C=C\C=C(C)C)O[Si](C)(C)C | 1192.7 | Standard non polar | 33892256 | 6-Methyl-3,5-heptadien-2-one,1TBDMS,isomer #1 | C=C(/C=C\C=C(C)C)O[Si](C)(C)C(C)(C)C | 1450.2 | Semi standard non polar | 33892256 | 6-Methyl-3,5-heptadien-2-one,1TBDMS,isomer #1 | C=C(/C=C\C=C(C)C)O[Si](C)(C)C(C)(C)C | 1413.7 | 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 - 6-Methyl-3,5-heptadien-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0536-9300000000-c94710d8500612cf2b83 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methyl-3,5-heptadien-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Methyl-3,5-heptadien-2-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 - 6-Methyl-3,5-heptadien-2-one 10V, Positive-QTOF | splash10-056r-1900000000-0e9f02948079b76c8690 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Positive-QTOF | splash10-0ar0-9800000000-6abec9975a531a09f7e6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Positive-QTOF | splash10-0ldi-9000000000-b9fb9241a09f70031806 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 10V, Negative-QTOF | splash10-00di-0900000000-2b948eeb56dd05a01279 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Negative-QTOF | splash10-00di-3900000000-37e17326ab5207d08de4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Negative-QTOF | splash10-0a4i-9600000000-aca6495ab2f4090aa841 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 10V, Positive-QTOF | splash10-05o3-9100000000-d16f5bef50f96ab0007f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Positive-QTOF | splash10-05mo-9100000000-62b5d32becb128f96788 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Positive-QTOF | splash10-0006-9000000000-bf187afca89861bbe62c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 10V, Negative-QTOF | splash10-00di-1900000000-4f62cb65ad05955b218b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 20V, Negative-QTOF | splash10-0a4i-3900000000-8c9b890ac12e1691dda7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Methyl-3,5-heptadien-2-one 40V, Negative-QTOF | splash10-05n0-9000000000-cba90a2c48ba4bcff92b | 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) | 2021-09-30 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Disease References | Ulcerative colitis |
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- Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
| Nonalcoholic fatty liver disease |
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- Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
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