Record Information |
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Version | 1.0 |
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Creation date | 2011-04-08 19:14:15 UTC |
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Update date | 2019-11-26 03:20:52 UTC |
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Primary ID | FDB021791 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Methyladenosine |
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Description | 1-Methyladenosine, also known as M1A, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 1-Methyladenosine is found, on average, in the highest concentration within milk (cow). 1-Methyladenosine has also 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-methyladenosine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Methyladenosine. |
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CAS Number | 15763-06-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H15N5O4 |
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IUPAC name | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol |
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InChI Identifier | InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 |
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InChI Key | GFYLSDSUCHVORB-IOSLPCCCSA-N |
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Isomeric SMILES | CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N |
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Average Molecular Weight | 281.2679 |
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Monoisotopic Molecular Weight | 281.112403993 |
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Classification |
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Description | Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleosides |
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Sub Class | Not Available |
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Direct Parent | Purine nucleosides |
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Alternative Parents | |
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Substituents | - Purine nucleoside
- Glycosyl compound
- N-glycosyl compound
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Monosaccharide
- N-substituted imidazole
- Imidolactam
- Pyrimidine
- Heteroaromatic compound
- Azole
- Imidazole
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Primary alcohol
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- 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 | Health effect: |
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Disposition | Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | 1-Methyladenosine, non-derivatized, GC-MS Spectrum | splash10-0a4i-0790000000-1516313b8da901f28bba | Spectrum | GC-MS | 1-Methyladenosine, non-derivatized, GC-MS Spectrum | splash10-0a4i-0790000000-1516313b8da901f28bba | Spectrum | GC-MS | 1-Methyladenosine, non-derivatized, GC-MS Spectrum | splash10-0a4i-0980000000-be208cfd62e67d98bf67 | Spectrum | GC-MS | 1-Methyladenosine, non-derivatized, GC-MS Spectrum | splash10-0uxr-0920000000-266456505e459aed90d9 | Spectrum | Predicted GC-MS | 1-Methyladenosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fu-9260000000-df75440994d3681767ba | Spectrum | Predicted GC-MS | 1-Methyladenosine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-7351900000-778aa9d9e15b6acad19d | Spectrum | Predicted GC-MS | 1-Methyladenosine, 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 - Quattro_QQQ 10V, Positive (Annotated) | splash10-0uf0-0990000000-d2a48b28d5d54fab5f15 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0udi-0900000000-1510e824c4b3bc404014 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0udi-0900000000-59193e9776c5cc704743 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-001i-0190000000-4ba89d6b5f6346f13785 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-0udi-0910000000-75e5e157192c62256edd | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-0udi-0900000000-f51a7adbe93284cc633f | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0udi-0900000000-2bcab3f498a3a7f4963c | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-0udi-0900000000-7976b81cb29dc82fb60b | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive | splash10-0udi-0900000000-3df081c89b3bc3d51542 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive | splash10-06si-1900000000-a81173c3e117179fcf34 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0002-0900000000-ada4e622e88814c85e19 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0002-0900000000-943dbe2cb7ab7a16983c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0012-0690000000-7ded552a1e7600aa85a2 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-000t-0590000000-baf52d13e2aba197228a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-001i-0090000000-6488105a96116c2e7d3e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-001i-0090000000-9bbdc90acacfdb29c608 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-001i-0190000000-4ba89d6b5f6346f13785 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-0910000000-75e5e157192c62256edd | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-0900000000-f51a7adbe93284cc633f | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0940000000-7bf78ed8c7e7d0a7aaef | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-111942c283b07a7fbe9b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-4900000000-3e1b66adc79286880543 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001j-0690000000-014387065eec31451d4c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-cd5b6cd7bfcdf3c8a1ca | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-0900000000-1caa586963ed5992f3e3 | 2017-09-01 | 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 | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | 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 | 17216227 |
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ChEMBL ID | CHEMBL1866485 |
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KEGG Compound ID | C02494 |
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Pubchem Compound ID | 27476 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03331 |
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CRC / DFC (Dictionary of Food Compounds) ID | CSO76-I:CSO76-I |
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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 | Not Available |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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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 |
- Raezke KP, Schlimme E: [Ribonucleosides in milk: characterization and determination of the concentration profile of these minor components throughout a lactation period]. Z Naturforsch C. 1990 Jun;45(6):655-62. Pubmed [Identification]
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Content Reference | |
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