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 02:38:38 UTC |
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Update Date | 2023-02-21 17:16:47 UTC |
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HMDB ID | HMDB0003656 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Acetaldehyde oxime |
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Description | Acetaldehyde oxime, also known as (1E)-ethanal oxime or aldoxime, belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl). Acetaldehyde oxime has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make acetaldehyde oxime a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Acetaldehyde oxime. |
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Structure | InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ |
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Synonyms | Value | Source |
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(1E)-Ethanal oxime | ChEBI | Aldoxime | MeSH | (1E)-Acetaldehyde oxime | HMDB | Acetaldoxime | HMDB, MeSH | Ethanal oxime | HMDB | Ethylidenehydroxylamine | HMDB | Hydroiminoethane | HMDB | Acetaldehyde oxime | MeSH |
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Chemical Formula | C2H5NO |
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Average Molecular Weight | 59.0672 |
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Monoisotopic Molecular Weight | 59.037113787 |
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IUPAC Name | (E)-N-ethylidenehydroxylamine |
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Traditional Name | usaf AM-5 |
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CAS Registry Number | 107-29-9 |
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SMILES | C\C=N\O |
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InChI Identifier | InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ |
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InChI Key | FZENGILVLUJGJX-NSCUHMNNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl). |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Oximes |
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Direct Parent | Aldoximes |
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Alternative Parents | |
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Substituents | - Aldoxime
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 117.433 | 30932474 | DeepCCS | [M-H]- | 115.603 | 30932474 | DeepCCS | [M-2H]- | 150.859 | 30932474 | DeepCCS | [M+Na]+ | 124.638 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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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 - Acetaldehyde oxime GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-9000000000-f89c9c7fbd69816147c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acetaldehyde oxime 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 - Acetaldehyde oxime 10V, Positive-QTOF | splash10-03di-9000000000-3a0af1ac84d356aa5aa5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Positive-QTOF | splash10-03di-9000000000-cb71e895cfe7bc33c7f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Positive-QTOF | splash10-0006-9000000000-e34ef6545e9929437d44 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 10V, Negative-QTOF | splash10-0a4i-9000000000-2c6caffc06ac5d189910 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Negative-QTOF | splash10-0a4i-9000000000-7671a5937c7387a50366 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Negative-QTOF | splash10-0006-9000000000-5902954763c1b2fba606 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 10V, Negative-QTOF | splash10-0006-9000000000-084674f982c41369c184 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Negative-QTOF | splash10-0006-9000000000-8381d969be522fa203b7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Negative-QTOF | splash10-0006-9000000000-084674f982c41369c184 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 10V, Positive-QTOF | splash10-03di-9000000000-30916f2b0ad01bb7f0da | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 20V, Positive-QTOF | splash10-03di-9000000000-9a13c916b48a8404c885 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetaldehyde oxime 40V, Positive-QTOF | splash10-0006-9000000000-969da383729b2e65f872 | 2021-09-22 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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