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 18:15:51 UTC |
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Update Date | 2022-03-07 02:53:45 UTC |
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HMDB ID | HMDB0033526 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Chalciporone |
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Description | Chalciporone belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Chalciporone has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make chalciporone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chalciporone. |
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Structure | CCC(=O)CC\C=C\C=C/C1=NC(C)=CC=CC1 InChI=1S/C16H21NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-6,8-11H,3,7,12-13H2,1-2H3/b5-4+,11-6- |
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Synonyms | Value | Source |
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2-Methyl-7-(7-oxo-1,3-nonadienyl)-2H-azepine | HMDB |
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Chemical Formula | C16H21NO |
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Average Molecular Weight | 243.344 |
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Monoisotopic Molecular Weight | 243.162314299 |
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IUPAC Name | (6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one |
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Traditional Name | (6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one |
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CAS Registry Number | 112448-74-5 |
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SMILES | CCC(=O)CC\C=C\C=C/C1=NC(C)=CC=CC1 |
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InChI Identifier | InChI=1S/C16H21NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-6,8-11H,3,7,12-13H2,1-2H3/b5-4+,11-6- |
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InChI Key | WOIOXNFWBXFNFJ-QTJNYWJXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azepines |
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Sub Class | Not Available |
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Direct Parent | Azepines |
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Alternative Parents | |
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Substituents | - Azepine
- Ketimine
- Ketone
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Imine
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | |
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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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Chalciporone,1TMS,isomer #1 | CCC(=CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C | 2387.7 | Semi standard non polar | 33892256 | Chalciporone,1TMS,isomer #1 | CCC(=CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C | 2019.7 | Standard non polar | 33892256 | Chalciporone,1TMS,isomer #2 | CC=C(CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C | 2377.5 | Semi standard non polar | 33892256 | Chalciporone,1TMS,isomer #2 | CC=C(CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C | 2033.2 | Standard non polar | 33892256 | Chalciporone,1TBDMS,isomer #1 | CCC(=CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C(C)(C)C | 2603.4 | Semi standard non polar | 33892256 | Chalciporone,1TBDMS,isomer #1 | CCC(=CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C(C)(C)C | 2259.0 | Standard non polar | 33892256 | Chalciporone,1TBDMS,isomer #2 | CC=C(CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C(C)(C)C | 2584.0 | Semi standard non polar | 33892256 | Chalciporone,1TBDMS,isomer #2 | CC=C(CC/C=C/C=C\C1=NC(C)=CC=CC1)O[Si](C)(C)C(C)(C)C | 2273.8 | 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 - Chalciporone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-7920000000-f870195ca88b4a4ef741 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chalciporone 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 - Chalciporone 10V, Positive-QTOF | splash10-0006-1190000000-83cddcad726a414f3fd7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 20V, Positive-QTOF | splash10-0a4l-9830000000-07bf4693c61b846a3e6b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 40V, Positive-QTOF | splash10-0kxr-9200000000-9807f1309158a6901d46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 10V, Negative-QTOF | splash10-0006-0090000000-851599c0706b38feedf6 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 20V, Negative-QTOF | splash10-0006-3290000000-ee561c859c3eb24b53cf | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 40V, Negative-QTOF | splash10-01bc-9210000000-71af61448a34e4c48ed8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 10V, Positive-QTOF | splash10-0006-0390000000-be1afedc5a183955ff38 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 20V, Positive-QTOF | splash10-00g3-1920000000-469f8ee1d86c7de7f39f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 40V, Positive-QTOF | splash10-05xr-3900000000-80eefd2dfebe74a3da42 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 10V, Negative-QTOF | splash10-0006-0190000000-41073e9035cbd1d5d2bb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 20V, Negative-QTOF | splash10-006x-2970000000-86303768a257aa968abf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chalciporone 40V, Negative-QTOF | splash10-0aou-1900000000-d583e618295e458b1132 | 2021-09-22 | Wishart Lab | View Spectrum |
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