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 02:15:33 UTC |
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Update Date | 2021-09-26 22:59:18 UTC |
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HMDB ID | HMDB0248809 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Aziridine |
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Description | Glucosidase, also known as dimethyleneimine or azacyclopropane, belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups. Glucosidase has been detected, but not quantified in, soy beans (Glycine max) and wild celeries (Apium graveolens). This could make glucosidase a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucosidase. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aziridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aziridine 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/C2H5N/c1-2-3-1/h3H,1-2H2 |
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Synonyms | Value | Source |
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Azacyclopropane | ChEBI | Dimethyleneimine | ChEBI | EI | ChEBI | Ethyleneimine | ChEBI | Ethylenimine | ChEBI | Aziridine, conjugate acid | MeSH |
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Chemical Formula | C2H5N |
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Average Molecular Weight | 43.0678 |
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Monoisotopic Molecular Weight | 43.042199165 |
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IUPAC Name | aziridine |
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Traditional Name | aziridine |
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CAS Registry Number | Not Available |
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SMILES | C1CN1 |
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InChI Identifier | InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2 |
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InChI Key | NOWKCMXCCJGMRR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Aziridines |
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Sub Class | Not Available |
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Direct Parent | Aziridines |
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Alternative Parents | |
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Substituents | - Azacycle
- Secondary amine
- Secondary aliphatic amine
- Aziridine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 116.588 | 30932474 | DeepCCS | [M-H]- | 114.701 | 30932474 | DeepCCS | [M-2H]- | 150.016 | 30932474 | DeepCCS | [M+Na]+ | 124.353 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Aziridine,1TMS,isomer #1 | C[Si](C)(C)N1CC1 | 719.7 | Semi standard non polar | 33892256 | Aziridine,1TMS,isomer #1 | C[Si](C)(C)N1CC1 | 732.8 | Standard non polar | 33892256 | Aziridine,1TMS,isomer #1 | C[Si](C)(C)N1CC1 | 965.2 | Standard polar | 33892256 | Aziridine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC1 | 944.6 | Semi standard non polar | 33892256 | Aziridine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC1 | 960.8 | Standard non polar | 33892256 | Aziridine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC1 | 1156.4 | 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 - Aziridine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2020-06-30 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Aziridine 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 - Aziridine 10V, Positive-QTOF | splash10-0006-9000000000-88d0fa60ecb1fdd4d592 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 20V, Positive-QTOF | splash10-0006-9000000000-da24bc95f25456d86541 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 40V, Positive-QTOF | splash10-002f-9000000000-a743ed93536e427ea0e5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 10V, Negative-QTOF | splash10-0006-9000000000-e69b8575d79834dc0800 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 20V, Negative-QTOF | splash10-0006-9000000000-d63723f6af76aeac1f24 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 40V, Negative-QTOF | splash10-0006-9000000000-6d29609ca27e1ce7c3b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 10V, Positive-QTOF | splash10-0006-9000000000-9cf36baccac69593c69f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 20V, Positive-QTOF | splash10-0006-9000000000-9cf36baccac69593c69f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 40V, Positive-QTOF | splash10-0006-9000000000-65d82120b6decd8ce3ac | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 10V, Negative-QTOF | splash10-0006-9000000000-24de0ec09a27e39d6663 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 20V, Negative-QTOF | splash10-0006-9000000000-24de0ec09a27e39d6663 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Aziridine 40V, Negative-QTOF | splash10-0006-9000000000-d2247bfdcb7c8df7e6b2 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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