| Record Information |
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| Version | 1.0 |
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| Creation date | 2016-01-06 21:31:11 UTC |
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| Update date | 2017-01-17 09:24:17 UTC |
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| FoodComEx ID | PC001016 |
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| FoodDB Record | Not Available |
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| Chemical Information |
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| Name | Caffeic acid 3-sulfate |
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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/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+ |
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| InChI Key | VWQNTRNACRFUCQ-DUXPYHPUSA-N |
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| Isomeric SMILES | [H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O |
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| Average Molecular Weight | 260.221 |
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| Monoisotopic Molecular Weight | 259.9990733 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Cinnamic acids and derivatives |
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| Sub Class | Hydroxycinnamic acids and derivatives |
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| Direct Parent | Hydroxycinnamic acids |
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| Alternative Parents | |
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| Substituents | - Cinnamic acid
- Coumaric acid or derivatives
- Hydroxycinnamic acid
- Phenylsulfate
- Arylsulfate
- Phenoxy compound
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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