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 23:42:33 UTC |
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Update Date | 2023-02-21 17:26:32 UTC |
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HMDB ID | HMDB0038394 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | O-Acetylethanolamine |
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Description | O-Acetylethanolamine belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). O-Acetylethanolamine has been detected, but not quantified in, pulses. This could make O-acetylethanolamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on O-Acetylethanolamine. |
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Structure | InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3 |
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Synonyms | Value | Source |
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2-Acetoxyethylamine | HMDB | 2-Aminoethyl acetic acid | Generator |
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Chemical Formula | C4H9NO2 |
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Average Molecular Weight | 103.1198 |
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Monoisotopic Molecular Weight | 103.063328537 |
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IUPAC Name | 2-aminoethyl acetate |
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Traditional Name | 2-aminoethyl acetate |
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CAS Registry Number | 1854-30-4 |
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SMILES | CC(=O)OCCN |
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InChI Identifier | InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3 |
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InChI Key | HBVZRPAKZOLBPL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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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 | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- 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 | 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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O-Acetylethanolamine,1TMS,isomer #1 | CC(=O)OCCN[Si](C)(C)C | 1038.3 | Semi standard non polar | 33892256 | O-Acetylethanolamine,1TMS,isomer #1 | CC(=O)OCCN[Si](C)(C)C | 1109.5 | Standard non polar | 33892256 | O-Acetylethanolamine,2TMS,isomer #1 | CC(=O)OCCN([Si](C)(C)C)[Si](C)(C)C | 1300.5 | Semi standard non polar | 33892256 | O-Acetylethanolamine,2TMS,isomer #1 | CC(=O)OCCN([Si](C)(C)C)[Si](C)(C)C | 1283.8 | Standard non polar | 33892256 | O-Acetylethanolamine,1TBDMS,isomer #1 | CC(=O)OCCN[Si](C)(C)C(C)(C)C | 1265.2 | Semi standard non polar | 33892256 | O-Acetylethanolamine,1TBDMS,isomer #1 | CC(=O)OCCN[Si](C)(C)C(C)(C)C | 1318.1 | Standard non polar | 33892256 | O-Acetylethanolamine,2TBDMS,isomer #1 | CC(=O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1711.8 | Semi standard non polar | 33892256 | O-Acetylethanolamine,2TBDMS,isomer #1 | CC(=O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1701.7 | 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 - O-Acetylethanolamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9000000000-139ef574613537878233 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Acetylethanolamine 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 - O-Acetylethanolamine 10V, Positive-QTOF | splash10-0udl-9800000000-b5e2378ff05c2a3014d5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Positive-QTOF | splash10-0006-9100000000-bd9ced06543519cca99f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Positive-QTOF | splash10-0006-9000000000-6eae65658657897bcbf5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 10V, Negative-QTOF | splash10-0udl-9700000000-cc9ef09dab4e3ff589ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Negative-QTOF | splash10-0zfu-9400000000-92935417fb4a209d4aa5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Negative-QTOF | splash10-0006-9000000000-b8fa99b70f18b2334733 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 10V, Positive-QTOF | splash10-0006-9000000000-d12f33fd18c9117cd4a7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Positive-QTOF | splash10-0006-9000000000-7c1cf2969b6e933b1397 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Positive-QTOF | splash10-0006-9000000000-b87debdd278a60d11b58 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 10V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Acetylethanolamine 40V, Negative-QTOF | splash10-0a4i-9000000000-9e2bab7e30574fd7ec65 | 2021-09-23 | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | 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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