Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-31 14:55:39 UTC |
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Update Date | 2021-09-26 22:48:58 UTC |
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HMDB ID | HMDB0242467 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl |
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Description | (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl, also known as 2-ETOO or OXANO, belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. Based on a literature review very few articles have been published on (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 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/C8H16NO2/c1-5-8(4)9(10)7(2,3)6-11-8/h5-6H2,1-4H3 |
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Synonyms | Value | Source |
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2-ETOO | HMDB | 2-Ethyl-2,5,5-trimethyl-3-oxazolidinoxyl | HMDB | OXANO | HMDB |
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Chemical Formula | C8H16NO2 |
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Average Molecular Weight | 158.221 |
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Monoisotopic Molecular Weight | 158.118103759 |
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IUPAC Name | (2-ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl |
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Traditional Name | 2-ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yloxidanyl |
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CAS Registry Number | Not Available |
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SMILES | CCC1(C)OCC(C)(C)N1[O] |
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InChI Identifier | InChI=1S/C8H16NO2/c1-5-8(4)9(10)7(2,3)6-11-8/h5-6H2,1-4H3 |
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InChI Key | QMRWLYIBEMOECY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Oxazolidines |
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Direct Parent | Oxazolidines |
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Alternative Parents | |
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Substituents | - Oxazolidine
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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 | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 142.725 | 30932474 | DeepCCS | [M-H]- | 139.411 | 30932474 | DeepCCS | [M-2H]- | 176.624 | 30932474 | DeepCCS | [M+Na]+ | 151.806 | 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 - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl GC-MS (Non-derivatized) - 70eV, Positive | splash10-05iu-9100000000-fdf7ad8aa723bc24f90c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 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 - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 10V, Positive-QTOF | splash10-0a4i-1900000000-278712815e79f0ed72e2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 20V, Positive-QTOF | splash10-0a4i-9500000000-056ccd70af7d5aaadef8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 40V, Positive-QTOF | splash10-0a4i-9100000000-d8f347a42cc17992ca00 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 10V, Negative-QTOF | splash10-0a4i-0900000000-a111a8f715d162b812fc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 20V, Negative-QTOF | splash10-0a4l-1900000000-f24be17453b2d670ca13 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl 40V, Negative-QTOF | splash10-00b9-4900000000-9a7e5346da1ea62a1f8f | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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