Record Information |
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Version | 1.0 |
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Creation date | 2016-01-06 21:04:23 UTC |
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Update date | 2017-01-17 09:18:18 UTC |
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FoodComEx ID | PC001009 |
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FoodDB Record | Not Available |
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Chemical Information |
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Name | Catechol 1-O-sulphate |
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Description | Polyphenol metabolite |
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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/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10) |
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InChI Key | MZPWKJZDOCIALD-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=CC=C1OS(O)(=O)=O |
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Average Molecular Weight | 190.174 |
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Monoisotopic Molecular Weight | 189.993593992 |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | 2 weeks |
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Storage Form | powder |
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Storage Conditions | Not Available |
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Stability | Not Available |
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Purity | >95% |
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Spectra |
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Spectral Data Upon Request | 2D NMR, 1H NMR, 13C NMR |
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Provider Information |
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Contact Name | Contact Institution | Contact Email |
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Claudia Santos | Instituto de Tecnologia Quimica e Biologica Antonio Xavier-Universidade Nova de Lisboa, Molecular Nutrition and Health Lab, Av. da República, Oeiras, PT, 2780-157 | csantos@itqb.unl.pt | Rita Ventura | Universidade Nova de Lisboa, Instituto de Tecnologia Quimica e Biologica Antonio Xavier, Avenida da República, Estação Agronómica Nacional, Oeiras, PT, 2780-15 | rventura@itqb.unl.pt |
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