| Record Information |
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| Version | 1.0 |
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| Creation date | 2016-01-06 21:10:58 UTC |
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| Update date | 2017-01-17 09:19:15 UTC |
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| FoodComEx ID | PC001010 |
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| FoodDB Record | FDB031314 |
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| Chemical Information |
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| Name | 4-O-Methylgallic acid 3-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 | C8H8O8S |
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| IUPAC name | 3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid |
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| InChI Identifier | InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14) |
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| InChI Key | LMJIEJLSDJBABY-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1=C(OS(O)(=O)=O)C=C(C=C1O)C(O)=O |
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| Average Molecular Weight | 264.2 |
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| Monoisotopic Molecular Weight | 263.993988392 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Gallic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Gallic acid or derivatives
- P-methoxybenzoic acid or derivatives
- Phenylsulfate
- Methoxyphenol
- Arylsulfate
- Benzoic acid
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Benzoyl
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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