Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:39:53 UTC |
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Update Date | 2021-09-26 23:09:38 UTC |
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HMDB ID | HMDB0255105 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Cyclohexylformamide |
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Description | This compound has been identified in human blood as reported by (PMID: 31557052 ). N-cyclohexylformamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Cyclohexylformamide 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/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9) |
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Synonyms | Value | Source |
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Formamidocyclohexane | ChEBI | N-Cyclohexylformamid | ChEBI | N-Formylcyclohexylamine | ChEBI | N-Zyklohexylformamid | ChEBI | CYCLOHEXYLFORMAMIDE | ChEBI |
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Chemical Formula | C7H13NO |
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Average Molecular Weight | 127.1842 |
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Monoisotopic Molecular Weight | 127.099714043 |
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IUPAC Name | N-cyclohexylformamide |
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Traditional Name | cyclohexylformamide |
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CAS Registry Number | Not Available |
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SMILES | O=CNC1CCCCC1 |
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InChI Identifier | InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9) |
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InChI Key | SWGXDLRCJNEEGZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Secondary carboxylic acid amides |
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Alternative Parents | |
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Substituents | - Secondary carboxylic acid amide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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N-Cyclohexylformamide,1TMS,isomer #1 | C[Si](C)(C)N(C=O)C1CCCCC1 | 1277.5 | Semi standard non polar | 33892256 | N-Cyclohexylformamide,1TMS,isomer #1 | C[Si](C)(C)N(C=O)C1CCCCC1 | 1234.3 | Standard non polar | 33892256 | N-Cyclohexylformamide,1TMS,isomer #1 | C[Si](C)(C)N(C=O)C1CCCCC1 | 1618.6 | Standard polar | 33892256 | N-Cyclohexylformamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC1 | 1496.3 | Semi standard non polar | 33892256 | N-Cyclohexylformamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC1 | 1451.6 | Standard non polar | 33892256 | N-Cyclohexylformamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C=O)C1CCCCC1 | 1810.8 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - N-Cyclohexylformamide GC-EI-TOF (Non-derivatized) | splash10-002b-9800000000-c046d3ddb4e2264ab04b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - N-Cyclohexylformamide GC-EI-TOF (Non-derivatized) | splash10-004i-0900000000-14b5a72b8231892203af | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Cyclohexylformamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-473aeb8ccd8b2d2438a2 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Cyclohexylformamide 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Cyclohexylformamide 35V, Positive-QTOF | splash10-052b-9000000000-de50385cb76df3cc0ad3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 10V, Positive-QTOF | splash10-002b-9400000000-2dff636744d4b2fc5dab | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 20V, Positive-QTOF | splash10-0002-9200000000-f94f665a4fef4f47f131 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 40V, Positive-QTOF | splash10-05u6-9000000000-703efb51c2cc530aab09 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 10V, Negative-QTOF | splash10-004i-6900000000-51ccab1e2b30dbf23d43 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 20V, Negative-QTOF | splash10-004m-9400000000-716beab79684ee54ee41 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Cyclohexylformamide 40V, Negative-QTOF | splash10-004l-9000000000-63df4cd798c0cc1745d7 | 2017-07-26 | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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