Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-08-13 14:47:47 UTC |
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Update Date | 2023-02-21 17:16:58 UTC |
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HMDB ID | HMDB0004226 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N4-Acetylaminobutanal |
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Description | N4-Acetylaminobutanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. N4-Acetylaminobutanal exists in all living species, ranging from bacteria to plants to humans. N4-Acetylaminobutanal has been detected, but not quantified in, several different foods, such as japanese walnuts (Juglans ailanthifolia), towel gourds (Luffa aegyptiaca), european chestnuts (Castanea sativa), citrus, and red raspberries (Rubus idaeus). This could make N4-acetylaminobutanal a potential biomarker for the consumption of these foods. N4-Acetylaminobutanal is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on N4-Acetylaminobutanal. |
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Structure | InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) |
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Synonyms | Value | Source |
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4-(Acetylamino)butanal | ChEBI | N-Acetyl-4-aminobutanal | ChEBI | 4-Acetamidobutanal | Kegg | N4-Acetylaminobutanal | ChEBI |
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Chemical Formula | C6H11NO2 |
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Average Molecular Weight | 129.157 |
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Monoisotopic Molecular Weight | 129.078978601 |
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IUPAC Name | N-(4-oxobutyl)acetamide |
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Traditional Name | N4-acetylaminobutanal |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NCCCC=O |
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InChI Identifier | InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) |
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InChI Key | DDSLGZOYEPKPSJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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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 | Alpha-hydrogen aldehydes |
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Alternative Parents | |
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Substituents | - Acetamide
- Alpha-hydrogen aldehyde
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Solid |
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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 | -0.266 | 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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N4-Acetylaminobutanal,1TMS,isomer #1 | CC(=O)NCCC=CO[Si](C)(C)C | 1475.3 | Semi standard non polar | 33892256 | N4-Acetylaminobutanal,1TMS,isomer #1 | CC(=O)NCCC=CO[Si](C)(C)C | 1367.3 | Standard non polar | 33892256 | N4-Acetylaminobutanal,1TMS,isomer #1 | CC(=O)NCCC=CO[Si](C)(C)C | 1815.9 | Standard polar | 33892256 | N4-Acetylaminobutanal,1TMS,isomer #2 | CC(=O)N(CCCC=O)[Si](C)(C)C | 1308.8 | Semi standard non polar | 33892256 | N4-Acetylaminobutanal,1TMS,isomer #2 | CC(=O)N(CCCC=O)[Si](C)(C)C | 1351.8 | Standard non polar | 33892256 | N4-Acetylaminobutanal,1TMS,isomer #2 | CC(=O)N(CCCC=O)[Si](C)(C)C | 1663.1 | Standard polar | 33892256 | N4-Acetylaminobutanal,2TMS,isomer #1 | CC(=O)N(CCC=CO[Si](C)(C)C)[Si](C)(C)C | 1463.3 | Semi standard non polar | 33892256 | N4-Acetylaminobutanal,2TMS,isomer #1 | CC(=O)N(CCC=CO[Si](C)(C)C)[Si](C)(C)C | 1557.7 | Standard non polar | 33892256 | N4-Acetylaminobutanal,2TMS,isomer #1 | CC(=O)N(CCC=CO[Si](C)(C)C)[Si](C)(C)C | 1575.0 | Standard polar | 33892256 | N4-Acetylaminobutanal,1TBDMS,isomer #1 | CC(=O)NCCC=CO[Si](C)(C)C(C)(C)C | 1709.3 | Semi standard non polar | 33892256 | N4-Acetylaminobutanal,1TBDMS,isomer #1 | CC(=O)NCCC=CO[Si](C)(C)C(C)(C)C | 1604.6 | Standard non polar | 33892256 | N4-Acetylaminobutanal,1TBDMS,isomer #1 | CC(=O)NCCC=CO[Si](C)(C)C(C)(C)C | 1944.5 | Standard polar | 33892256 | N4-Acetylaminobutanal,1TBDMS,isomer #2 | CC(=O)N(CCCC=O)[Si](C)(C)C(C)(C)C | 1529.1 | Semi standard non polar | 33892256 | N4-Acetylaminobutanal,1TBDMS,isomer #2 | CC(=O)N(CCCC=O)[Si](C)(C)C(C)(C)C | 1585.5 | Standard non polar | 33892256 | N4-Acetylaminobutanal,1TBDMS,isomer #2 | CC(=O)N(CCCC=O)[Si](C)(C)C(C)(C)C | 1750.0 | Standard polar | 33892256 | N4-Acetylaminobutanal,2TBDMS,isomer #1 | CC(=O)N(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1880.0 | Semi standard non polar | 33892256 | N4-Acetylaminobutanal,2TBDMS,isomer #1 | CC(=O)N(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1973.9 | Standard non polar | 33892256 | N4-Acetylaminobutanal,2TBDMS,isomer #1 | CC(=O)N(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1826.5 | 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 - N4-Acetylaminobutanal GC-MS (Non-derivatized) - 70eV, Positive | splash10-00b9-9000000000-17573f24feda6a2386d0 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N4-Acetylaminobutanal 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 - N4-Acetylaminobutanal 10V, Positive-QTOF | splash10-0019-9500000000-f39ae257ed827297556b | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Positive-QTOF | splash10-00kr-9000000000-c507fc65de5628336473 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Positive-QTOF | splash10-0006-9000000000-b5481ae3bc0a8716804a | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 10V, Negative-QTOF | splash10-004i-4900000000-c85aa83d7cdfddbf9eb3 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Negative-QTOF | splash10-0550-9300000000-d95d86ded6343e5b22d8 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Negative-QTOF | splash10-0006-9000000000-1369821d74a361080733 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 10V, Negative-QTOF | splash10-002r-9400000000-ea2386b89fc58833a2c7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Negative-QTOF | splash10-0a4i-9000000000-fcdad6732c72df448202 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Negative-QTOF | splash10-0006-9000000000-76b8b14f9dfed1368ded | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 10V, Positive-QTOF | splash10-0080-9400000000-514736c546977cf39cfd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 20V, Positive-QTOF | splash10-00di-9000000000-a0fb5cbbae096f420c4c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N4-Acetylaminobutanal 40V, Positive-QTOF | splash10-0006-9000000000-19959bf38344eecaafe5 | 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) | 2021-09-24 | 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 |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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