Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:09:00 UTC |
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Update Date | 2021-09-26 22:51:19 UTC |
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HMDB ID | HMDB0243939 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Methylcytosine |
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Description | 1-methylcytosine belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 1-methylcytosine 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 1-methylcytosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methylcytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methylcytosine 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/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9) |
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Synonyms | Value | Source |
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1-Methylcytosine hydrochloride | MeSH | N-Methylcytosine | MeSH |
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Chemical Formula | C5H7N3O |
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Average Molecular Weight | 125.1286 |
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Monoisotopic Molecular Weight | 125.058911861 |
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IUPAC Name | 4-amino-1-methyl-1,2-dihydropyrimidin-2-one |
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Traditional Name | 1-methylcytosine |
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CAS Registry Number | Not Available |
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SMILES | CN1C=CC(N)=NC1=O |
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InChI Identifier | InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9) |
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InChI Key | HWPZZUQOWRWFDB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Pyrimidones |
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Alternative Parents | |
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Substituents | - Aminopyrimidine
- Pyrimidone
- Hydropyrimidine
- Imidolactam
- Heteroaromatic compound
- Azacycle
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-Methylcytosine,1TMS,isomer #1 | CN1C=CC(N[Si](C)(C)C)=NC1=O | 1617.2 | Semi standard non polar | 33892256 | 1-Methylcytosine,1TMS,isomer #1 | CN1C=CC(N[Si](C)(C)C)=NC1=O | 1680.6 | Standard non polar | 33892256 | 1-Methylcytosine,1TMS,isomer #1 | CN1C=CC(N[Si](C)(C)C)=NC1=O | 2113.4 | Standard polar | 33892256 | 1-Methylcytosine,2TMS,isomer #1 | CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O | 1528.7 | Semi standard non polar | 33892256 | 1-Methylcytosine,2TMS,isomer #1 | CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O | 1695.7 | Standard non polar | 33892256 | 1-Methylcytosine,2TMS,isomer #1 | CN1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O | 1945.0 | Standard polar | 33892256 | 1-Methylcytosine,1TBDMS,isomer #1 | CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O | 1874.1 | Semi standard non polar | 33892256 | 1-Methylcytosine,1TBDMS,isomer #1 | CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O | 1865.0 | Standard non polar | 33892256 | 1-Methylcytosine,1TBDMS,isomer #1 | CN1C=CC(N[Si](C)(C)C(C)(C)C)=NC1=O | 2236.4 | Standard polar | 33892256 | 1-Methylcytosine,2TBDMS,isomer #1 | CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O | 1979.1 | Semi standard non polar | 33892256 | 1-Methylcytosine,2TBDMS,isomer #1 | CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O | 2113.3 | Standard non polar | 33892256 | 1-Methylcytosine,2TBDMS,isomer #1 | CN1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O | 2111.6 | 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 - 1-Methylcytosine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9700000000-09420db81d0679c9995b | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Methylcytosine 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 - 1-Methylcytosine 10V, Positive-QTOF | splash10-004i-0900000000-07242966a29ba15427f7 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 20V, Positive-QTOF | splash10-004i-5900000000-fce74ad01b42e6816d7e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 40V, Positive-QTOF | splash10-0udi-9000000000-8e48599709f01a2d4bc5 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 10V, Negative-QTOF | splash10-00di-1900000000-921c8371d5a9115991ab | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 20V, Negative-QTOF | splash10-001i-9100000000-aa5765f869a13ca46195 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 40V, Negative-QTOF | splash10-0006-9000000000-40998e6e1274f4a5b51d | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 10V, Positive-QTOF | splash10-004i-1900000000-256ddd7a73c49e197c3b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 20V, Positive-QTOF | splash10-053r-9100000000-a33b724a51aba6c66f18 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 40V, Positive-QTOF | splash10-0a4i-9000000000-d77a1fa64528cdc87503 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 10V, Negative-QTOF | splash10-00e9-7900000000-e1c3ea3d5bde49531650 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 20V, Negative-QTOF | splash10-0006-9000000000-bc91e49469ef7a9774ca | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methylcytosine 40V, Negative-QTOF | splash10-0006-9000000000-d1d98a6c79480f7d148f | 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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