| Record Information |
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| Version | 1.0 |
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| Creation date | 2016-01-06 21:16:29 UTC |
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| Update date | 2017-01-17 09:21:18 UTC |
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| FoodComEx ID | PC001012 |
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| FoodDB Record | FDB031317 |
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| Chemical Information |
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| Name | 4-Methyl-catechol-2-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 | C7H8O5S |
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| IUPAC name | (2-hydroxy-5-methylphenyl)oxidanesulfonic acid |
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| InChI Identifier | InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11) |
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| InChI Key | CMEBXVIUEVCAFK-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC(OS(O)(=O)=O)=C(O)C=C1 |
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| Average Molecular Weight | 204.2 |
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| Monoisotopic Molecular Weight | 204.009244532 |
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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
- P-cresol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Benzenoid
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | 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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