| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2016-01-06 21:25:51 UTC |
|---|
| Update date | 2017-01-17 09:22:37 UTC |
|---|
| FoodComEx ID | PC001014 |
|---|
| FoodDB Record | FDB031319 |
|---|
| Chemical Information |
|---|
| Name | 2-Methyl-pyrogallol-1-O-sulphate |
|---|
| Description | Polyphenol metabolites |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Chemical Formula | C7H8O6S |
|---|
| IUPAC name | (3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid |
|---|
| InChI Identifier | InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11) |
|---|
| InChI Key | ARLAWMCEVZUXEY-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | COC1=C(OS(O)(=O)=O)C=CC=C1O |
|---|
| Average Molecular Weight | 220.2 |
|---|
| Monoisotopic Molecular Weight | 220.004159152 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Organic sulfuric acids and derivatives |
|---|
| Sub Class | Arylsulfates |
|---|
| Direct Parent | Phenylsulfates |
|---|
| Alternative Parents | |
|---|
| Substituents | - Phenylsulfate
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
|---|
| Molecular Framework | Aromatic homomonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | chemical synthesis |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, in g |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | powder |
|---|
| Storage Conditions | Not Available |
|---|
| Stability | Not Available |
|---|
| Purity | >95% |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | 2D NMR, 1H NMR, 13C NMR |
|---|
| Provider Information |
|---|
| Contact Name | Contact Institution | Contact Email |
|---|
| 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 |
|
