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 14:35:57 UTC |
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Update Date | 2021-09-26 23:09:34 UTC |
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HMDB ID | HMDB0255064 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Acetylcysteamine |
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Description | N-Acetylcysteamine belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N-Acetylcysteamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N-Acetylcysteamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetylcysteamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetylcysteamine 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/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6) |
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Synonyms | Value | Source |
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2-Acetamidoethanethiol | ChEBI | N-Acetyl-beta-mercaptoethylamine | MeSH | TNA-mercaptoethylamine | MeSH | Thiol N-acetyl-beta-mercaptoethylamine | MeSH |
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Chemical Formula | C4H9NOS |
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Average Molecular Weight | 119.18 |
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Monoisotopic Molecular Weight | 119.040485088 |
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IUPAC Name | N-(2-sulfanylethyl)acetamide |
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Traditional Name | 2-acetamidoethanethiol |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NCCS |
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InChI Identifier | InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6) |
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InChI Key | AXFZADXWLMXITO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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 | Acetamides |
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Alternative Parents | |
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Substituents | - Acetamide
- Secondary carboxylic acid amide
- Alkylthiol
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | 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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N-Acetylcysteamine,1TMS,isomer #1 | CC(=O)NCCS[Si](C)(C)C | 1374.9 | Semi standard non polar | 33892256 | N-Acetylcysteamine,1TMS,isomer #1 | CC(=O)NCCS[Si](C)(C)C | 1324.6 | Standard non polar | 33892256 | N-Acetylcysteamine,1TMS,isomer #1 | CC(=O)NCCS[Si](C)(C)C | 1834.2 | Standard polar | 33892256 | N-Acetylcysteamine,1TMS,isomer #2 | CC(=O)N(CCS)[Si](C)(C)C | 1274.0 | Semi standard non polar | 33892256 | N-Acetylcysteamine,1TMS,isomer #2 | CC(=O)N(CCS)[Si](C)(C)C | 1275.2 | Standard non polar | 33892256 | N-Acetylcysteamine,1TMS,isomer #2 | CC(=O)N(CCS)[Si](C)(C)C | 1584.7 | Standard polar | 33892256 | N-Acetylcysteamine,2TMS,isomer #1 | CC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C | 1429.8 | Semi standard non polar | 33892256 | N-Acetylcysteamine,2TMS,isomer #1 | CC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C | 1550.1 | Standard non polar | 33892256 | N-Acetylcysteamine,2TMS,isomer #1 | CC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C | 1517.7 | Standard polar | 33892256 | N-Acetylcysteamine,1TBDMS,isomer #1 | CC(=O)NCCS[Si](C)(C)C(C)(C)C | 1596.1 | Semi standard non polar | 33892256 | N-Acetylcysteamine,1TBDMS,isomer #1 | CC(=O)NCCS[Si](C)(C)C(C)(C)C | 1553.5 | Standard non polar | 33892256 | N-Acetylcysteamine,1TBDMS,isomer #1 | CC(=O)NCCS[Si](C)(C)C(C)(C)C | 1927.7 | Standard polar | 33892256 | N-Acetylcysteamine,1TBDMS,isomer #2 | CC(=O)N(CCS)[Si](C)(C)C(C)(C)C | 1486.0 | Semi standard non polar | 33892256 | N-Acetylcysteamine,1TBDMS,isomer #2 | CC(=O)N(CCS)[Si](C)(C)C(C)(C)C | 1479.3 | Standard non polar | 33892256 | N-Acetylcysteamine,1TBDMS,isomer #2 | CC(=O)N(CCS)[Si](C)(C)C(C)(C)C | 1696.0 | Standard polar | 33892256 | N-Acetylcysteamine,2TBDMS,isomer #1 | CC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1896.3 | Semi standard non polar | 33892256 | N-Acetylcysteamine,2TBDMS,isomer #1 | CC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1974.0 | Standard non polar | 33892256 | N-Acetylcysteamine,2TBDMS,isomer #1 | CC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1775.7 | 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 - N-Acetylcysteamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-ce96f9525c857a49c3f7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Acetylcysteamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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