| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-04-16 12:59:33 UTC |
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| Update date | 2018-04-16 15:03:19 UTC |
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| FoodComEx ID | PC001140 |
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| FoodDB Record | FDB027885 |
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| Chemical Information |
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| Name | 1-Methylxanthine |
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| Description | 1-methylxanthine is a major metabolite of caffeine in humans. |
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| CAS Number | 6136-37-4 |
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| Structure | |
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| Synonyms | |
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| Chemical Formula | C6H6N4O2 |
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| IUPAC name | 2-hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one |
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| InChI Identifier | InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12) |
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| InChI Key | MVOYJPOZRLFTCP-UHFFFAOYSA-N |
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| Isomeric SMILES | CN1C(=O)NC2=C(NC=N2)C1=O |
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| Average Molecular Weight | 166.1374 |
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| Monoisotopic Molecular Weight | 166.049075456 |
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| Chemical Taxonomy |
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| Class | Alkaloids |
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| Family | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| coffee, tea, cola-based drinks, dietary supplements |
| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | -18°C |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Claudine Manach | INRAE, Human Nutrition, Research Center Clermont-Auvergne-Rhône-Alpes, Clermont-Ferrand, FR, F-63122 | claudine.manach@inra.fr |
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| Commercial Vendors |
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| AKSci | W7363 |
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| Toronto Research Chemicals | M338575 |
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