| Record Information |
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| Version | 1.0 |
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| Creation date | 2016-01-27 18:23:57 UTC |
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| Update date | 2017-01-17 09:38:30 UTC |
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| FoodComEx ID | PC001019 |
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| FoodDB Record | FDB031323 |
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| Chemical Information |
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| Name | Hydroxytyrosol 3-O-beta-D-glucuronide |
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| Description | Polyphenol metabolite; One of the main circulating metabolites of hydroxytyrosol and its dietary derivatives |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Chemical Formula | C14H18O9 |
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| IUPAC name | (3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid |
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| InChI Identifier | InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11?,12?,14+/m0/s1 |
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| InChI Key | CPHMFZSEPDNJAZ-JCCXBDGPSA-N |
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| Isomeric SMILES | OCCC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C(O)=O)=C(O)C=C1 |
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| Average Molecular Weight | 330.289 |
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| Monoisotopic Molecular Weight | 330.09508216 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Phenolic glycosides |
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| Alternative Parents | |
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| Substituents | - Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Tyrosol derivative
- Tyrosol
- Phenoxy compound
- Phenol ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Hydroxy acid
- Pyran
- Benzenoid
- Monosaccharide
- Oxane
- Monocyclic benzene moiety
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Acetal
- Carboxylic acid
- Carboxylic acid derivative
- Primary alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | 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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| 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 | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, in g |
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| Delivery Time | Not Available |
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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 | >90% |
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| Spectra |
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| Spectral Data Upon Request | 1H NMR, 13C NMR, HPLC-MS |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Olivier Dangles | University of Avignon, Sécurité et Qualité des Produits d'Origine Végétale, Campus JH Fabre 301 rue Baruch de Spinoza, BP 21239, Cedex 9,, Avignon , FR, 84916 | olivier.dangles@univ-avignon.fr |
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