Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:37:44 UTC |
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Update date | 2019-11-26 03:21:27 UTC |
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Primary ID | FDB028311 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Methyladenine |
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Description | 3-Methyladenine, also known as 3-ma nucleobase, 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. 3-Methyladenine is a strong basic compound (based on its pKa). 3-Methyladenine exists in all living species, ranging from bacteria to humans. 3-Methyladenine has been detected, but not quantified in, several different foods, such as cascade huckleberries, gingers, winged beans, carrots, and dates. This could make 3-methyladenine a potential biomarker for the consumption of these foods. |
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CAS Number | 5142-23-4 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Methyl-3H-adenine | ChEBI | 3-METHYL-3H-purin-6-ylamine | ChEBI | 6-Amino-3-methylpurine | ChEBI | 3-Methyl-3H-purin-6-amine | HMDB | 3-Methyl-3H-purin-6-amine (acd/name 4.0) | HMDB | 3-Methyl-3H-purin-6-ylamine (acd/name 4.0) | HMDB | 3-Methyl-adenine | HMDB | 3-MA nucleobase | HMDB | N(3)-Methyladenine | HMDB | 3-methyl-3H-Purin-6-amine | hmdb | 3-methyl-3H-purin-6-amine (ACD/Name 4.0) | hmdb | 3-methyl-3H-purin-6-ylamine (ACD/Name 4.0) | hmdb | 3-methyl-Adenine | hmdb |
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Predicted Properties | |
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Chemical Formula | C6H7N5 |
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IUPAC name | 3-methyl-3H-purin-6-amine |
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InChI Identifier | InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 |
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InChI Key | FSASIHFSFGAIJM-UHFFFAOYSA-N |
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Isomeric SMILES | CN1C=NC(N)=C2N=CN=C12 |
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Average Molecular Weight | 149.1533 |
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Monoisotopic Molecular Weight | 149.070145249 |
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Classification |
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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
- Imidolactam
- 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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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | 3-Methyladenine, 1 TMS, GC-MS Spectrum | splash10-0a4i-4980000000-d3e94e4150e2b870d9b2 | Spectrum | GC-MS | 3-Methyladenine, 1 TMS, GC-MS Spectrum | splash10-0a4i-3890000000-235f39119df7c967e9ba | Spectrum | GC-MS | 3-Methyladenine, non-derivatized, GC-MS Spectrum | splash10-0a4i-2980000000-251ceed13f156eff1fc4 | Spectrum | GC-MS | 3-Methyladenine, 1 TMS, GC-MS Spectrum | splash10-0ab9-9760000000-e3d1a7f774e6bfb718ae | Spectrum | GC-MS | 3-Methyladenine, non-derivatized, GC-MS Spectrum | splash10-0a4i-4980000000-d3e94e4150e2b870d9b2 | Spectrum | GC-MS | 3-Methyladenine, non-derivatized, GC-MS Spectrum | splash10-0a4i-3890000000-235f39119df7c967e9ba | Spectrum | GC-MS | 3-Methyladenine, non-derivatized, GC-MS Spectrum | splash10-0a4i-2980000000-251ceed13f156eff1fc4 | Spectrum | GC-MS | 3-Methyladenine, non-derivatized, GC-MS Spectrum | splash10-0ab9-9760000000-e3d1a7f774e6bfb718ae | Spectrum | Predicted GC-MS | 3-Methyladenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dj-6900000000-26ef3d4c1c9edc2697ef | Spectrum | Predicted GC-MS | 3-Methyladenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-0udi-0900000000-b32577a48ebafc94ae9a | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-0udi-1900000000-485f684fffa023d0050e | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-0udi-4900000000-6b3b3dd2f2f2d875bf14 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0a59-9800000000-fe6c9700b9c081b8697a | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-0udi-1900000000-b4a28f0f1bd551992615 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-0udi-0900000000-8db506e73a05ea922d94 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, Positive | splash10-0udi-0900000000-f67b128eb2b6ac7139b4 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-0900000000-b32577a48ebafc94ae9a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-1900000000-485f684fffa023d0050e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-4900000000-49dc94a0b10083c8230f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0a59-9800000000-fe6c9700b9c081b8697a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-1900000000-b4a28f0f1bd551992615 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0udi-0900000000-8db506e73a05ea922d94 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0udi-0900000000-f67b128eb2b6ac7139b4 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-0udi-0900000000-e564522269418ab462fb | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-0udi-0900000000-f67b128eb2b6ac7139b4 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-53161ff2cee1a6ff34d7 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-1ab536fe3bbb9bdfde76 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0giv-9600000000-a22dc2c9e956ce0b2b86 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-31965d8430668c1cef72 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006t-2900000000-1c6ebd899170870682a9 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc0-5900000000-23b69a04a094c620fe7f | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-0fdae69660ea9759916e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1900000000-ca190dc061692e2ec221 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-b683819a0ea24a91254f | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 1610 |
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ChEMBL ID | CHEMBL292268 |
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KEGG Compound ID | C00913 |
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Pubchem Compound ID | 1673 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 38635 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB04104 |
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HMDB ID | HMDB11600 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | ADK |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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DNA-3-methyladenine glycosylase | MPG | P29372 |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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