| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-04-16 12:33:48 UTC |
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| Update date | 2018-04-16 20:04:45 UTC |
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| FoodComEx ID | PC001134 |
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| FoodDB Record | FDB022714 |
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| Chemical Information |
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| Name | Paraxanthine |
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| Description | Paraxanthine, or 1,7-dimethylxanthine, is a metabolite of caffeine |
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| CAS Number | 611-59-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,7-dimethyl-Xanthine | hmdb | | 1,7-Dimethylxanthine | hmdb | | 3,7-dihydro-1,7-Dimethyl-1H-purine-2,6-dione | ChEBI | | P-Xanthine | ChEBI |
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| Chemical Formula | C7H8N4O2 |
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| IUPAC name | 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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| InChI Identifier | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) |
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| InChI Key | QUNWUDVFRNGTCO-UHFFFAOYSA-N |
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| Isomeric SMILES | CN1C=NC2=C1C(=O)N(C)C(=O)N2 |
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| Average Molecular Weight | 180.164 |
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| Monoisotopic Molecular Weight | 180.06472552 |
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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 |
| 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 5 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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| Cayman Chemical | 21068 |
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| MetaSci | HMDB0001860 |
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| Sigma-Aldrich | HMDB0001860 |
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| Toronto Research Chemicals | P192500 |
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