| Record Information |
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| Version | 1.0 |
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| Creation date | 2017-01-17 15:33:10 UTC |
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| Update date | 2017-01-17 15:33:10 UTC |
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| FoodComEx ID | PC001046 |
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| FoodDB Record | Not Available |
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| Chemical Information |
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| Name | (Epi)catechin-4′-O-sulfate |
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| Description | (Epi)catechin in the human intestinal tract is largely metabolized and distributed as conjugated derivatives. (Epi)catechin-4′-O-sulfate is one of the main metabolites. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Chemical Formula | Not Available |
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| IUPAC name | Not Available |
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| InChI Identifier | InChI=1S/C15H14O9S/c16-8-4-10(17)9-6-12(19)15(23-14(9)5-8)7-1-2-13(11(18)3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1 |
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| InChI Key | YKRWCINYMPRAIG-IUODEOHRSA-N |
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| Isomeric SMILES | O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(OS(O)(=O)=O)C(O)=C1 |
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| Average Molecular Weight | 370.33 |
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| Monoisotopic Molecular Weight | 370.035853205 |
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| Chemical Taxonomy |
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| Class | Flavonoid |
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| Family | Flavan-3-ol |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | chemical synthesis |
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| Production Method Reference | Gonzalez-Manzano S , Gonzalez-Paramas A, Santos-Buelga C.; Dueñas, M. Preparation and Characterization of Catechin Sulfates, Glucuronides, and Methylethers with Metabolic Interest. Journal of Agricultural and Food Chemistry. 2009, 57, 1231-1238 |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, in mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | RT |
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| Stability | Not Available |
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| Purity | >90% |
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| Spectra |
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| Spectral Data Upon Request | 1D NMR, 2D NMR, LC-MS, LC-MS/MS, UV |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Celestino Santos-Buelga | Universidad de Salamanca, Area de Nutrición y Bromatología, Facultad de Farmacia - Campus Miguel de Unamuno, Salamanca, ES, 37007 | csb@usal.es |
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