| Record Information |
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| Version | 1.0 |
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| Creation date | 2017-11-02 08:01:24 UTC |
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| Update date | 2017-11-02 09:44:45 UTC |
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| FoodComEx ID | PC001048 |
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| FoodDB Record | Not Available |
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| Chemical Information |
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| Name | silybin A 20-O-sulfate |
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| Description | sulfate of the flavolignan silybin |
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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/C25H23O13S/c1-34-17-6-11(3-5-16(17)38-39(31,32)33)24-20(10-26)35-15-4-2-12(7-18(15)36-24)25-23(30)22(29)21-14(28)8-13(27)9-19(21)37-25/h2-9,19-21,23-28,30H,10H2,1H3/t19?,20-,21?,23+,24-,25-/m1/s1 |
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| InChI Key | XMSHPIXSFAXRCZ-CPTVKSKOSA-N |
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| Isomeric SMILES | COC1=C(O[S](=O)(=O)=O)C=CC(=C1)[C@H]1OC2=C(O[C@@H]1CO)C=CC(=C2)[C@H]1OC2C=C(O)C=C(O)C2C(=O)[C@@H]1O |
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| Average Molecular Weight | 563.51 |
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| Monoisotopic Molecular Weight | 563.085936975 |
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| Chemical Taxonomy |
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| Class | flavolignan |
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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 | -1.65 | FoodComEx |
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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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| Silybum marianum, milk thistle (food supplements) |
| Production Data |
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| Production Method | enzymatic synthesis |
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| Production Method Reference | Marhol P, Hartog AF, ven der Horst MA, Wever R, Purchartová K, Fuksová K, Kuzma M, Cvacka J and Kren V. 2013. Preparation of silybin and isosilybin sulfates by sulfotransferase from Desulfitobacterium hafniense. Journal of Molecular Catalysis B: Enzymatic. Vol 89, pages 24 – 27. https://doi.org/10.1016/j.molcatb.2012.12.005 |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 10 mg |
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| Delivery Time | Not Available |
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| Storage Form | amorphous solid |
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| Storage Conditions | RT |
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| Stability | months |
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| Purity | >95% |
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| Spectra |
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| Spectral Data Upon Request | 1H NMR, 13C NMR, ESI-MS, LC-MS, UV |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Kateřina Valentová | Institute of Microbiology, Laboratory of Biotransformation, Vídeňská 1083, Prague, CZ, 14220 | kata.valentova@email.cz |
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