Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2009-01-29 12:09:56 UTC |
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Update Date | 2023-02-21 17:17:28 UTC |
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HMDB ID | HMDB0011599 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Methyladenine |
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Description | 1-Methyladenine belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 1-Methyladenine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 1-methyladenine a potential biomarker for the consumption of these foods. 1-Methyladenine 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. 1-Methyladenine, with regard to humans, has been linked to the inborn metabolic disorder adenosine deaminase deficiency. Based on a literature review a significant number of articles have been published on 1-Methyladenine. |
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Structure | InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 |
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Synonyms | Value | Source |
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N1-Methyladenine | ChEBI | 1, 9-dihydro-1-Methyl-6H-purin-6-imine | HMDB | 1-Methyl-1H-purin-6-amine | HMDB | 1-Methyl-1H-purin-6-ylamine | HMDB | 1-Methyl-adenine | HMDB |
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Chemical Formula | C6H7N5 |
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Average Molecular Weight | 149.1533 |
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Monoisotopic Molecular Weight | 149.070145249 |
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IUPAC Name | 1-methyl-1H-purin-6-amine |
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Traditional Name | 1-methyl-1H-purin-6-amine |
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CAS Registry Number | 5142-22-3 |
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SMILES | CN1C=NC2=NC=NC2=C1N |
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InChI Identifier | InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 |
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InChI Key | HPZMWTNATZPBIH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | 6-aminopurines |
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Alternative Parents | |
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Substituents | - 6-aminopurine
- Aminopyrimidine
- Pyrimidine
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | > 300 °C | 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 | Experimental Collision Cross Sections |
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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-Methyladenine,1TMS,isomer #1 | CN1C=NC2=NC=NC2=C1N[Si](C)(C)C | 2022.7 | Semi standard non polar | 33892256 | 1-Methyladenine,1TMS,isomer #1 | CN1C=NC2=NC=NC2=C1N[Si](C)(C)C | 1830.9 | Standard non polar | 33892256 | 1-Methyladenine,1TMS,isomer #1 | CN1C=NC2=NC=NC2=C1N[Si](C)(C)C | 2825.7 | Standard polar | 33892256 | 1-Methyladenine,2TMS,isomer #1 | CN1C=NC2=NC=NC2=C1N([Si](C)(C)C)[Si](C)(C)C | 1892.5 | Semi standard non polar | 33892256 | 1-Methyladenine,2TMS,isomer #1 | CN1C=NC2=NC=NC2=C1N([Si](C)(C)C)[Si](C)(C)C | 1915.7 | Standard non polar | 33892256 | 1-Methyladenine,2TMS,isomer #1 | CN1C=NC2=NC=NC2=C1N([Si](C)(C)C)[Si](C)(C)C | 2492.0 | Standard polar | 33892256 | 1-Methyladenine,1TBDMS,isomer #1 | CN1C=NC2=NC=NC2=C1N[Si](C)(C)C(C)(C)C | 2242.9 | Semi standard non polar | 33892256 | 1-Methyladenine,1TBDMS,isomer #1 | CN1C=NC2=NC=NC2=C1N[Si](C)(C)C(C)(C)C | 2024.9 | Standard non polar | 33892256 | 1-Methyladenine,1TBDMS,isomer #1 | CN1C=NC2=NC=NC2=C1N[Si](C)(C)C(C)(C)C | 2892.2 | Standard polar | 33892256 | 1-Methyladenine,2TBDMS,isomer #1 | CN1C=NC2=NC=NC2=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2295.2 | Semi standard non polar | 33892256 | 1-Methyladenine,2TBDMS,isomer #1 | CN1C=NC2=NC=NC2=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2333.7 | Standard non polar | 33892256 | 1-Methyladenine,2TBDMS,isomer #1 | CN1C=NC2=NC=NC2=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2587.9 | 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-Methyladenine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dj-4900000000-f072057fd2e79f405bb4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Methyladenine 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-Methyladenine 10V, Positive-QTOF | splash10-0udi-0900000000-5c8b7b78cfeaed480069 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 20V, Positive-QTOF | splash10-0udi-0900000000-43ecee09f3839868d64a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 40V, Positive-QTOF | splash10-05fu-9500000000-25484796e09297895532 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 10V, Negative-QTOF | splash10-0002-0900000000-481001363707d4d47225 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 20V, Negative-QTOF | splash10-0002-1900000000-527244488c433cfa02fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 40V, Negative-QTOF | splash10-0a6r-8900000000-69922974e3706889c4e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 10V, Positive-QTOF | splash10-0udi-0900000000-18eefbc35459f26a6570 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 20V, Positive-QTOF | splash10-0udi-0900000000-08f7fc5284c095870791 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 40V, Positive-QTOF | splash10-05mo-9500000000-fd2c2110ae89bb30148c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 10V, Negative-QTOF | splash10-0002-0900000000-0fdae69660ea9759916e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 20V, Negative-QTOF | splash10-0002-1900000000-dfd1a46d01dc7bda7e56 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methyladenine 40V, Negative-QTOF | splash10-0536-9600000000-f6310b9904ad41cab6ee | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Experimental 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | 2021-10-10 | Wishart Lab | View Spectrum | Experimental 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | 2012-12-05 | 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]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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