| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:31 UTC |
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| Update date | 2017-01-19 02:36:30 UTC |
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| FoodComEx ID | PC000611 |
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| FoodDB Record | FDB002558 |
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| Chemical Information |
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| Name | Caffeic acid |
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| Description | Caffeic acid is a polyphenol present in normal human urine positively correlated to coffee consumption and influenced by the dietary intake of diverse types of food. (PMID:16870009) [HMDB]. Caffeic acid is found in many foods, some of which are cardoon, coriander, common persimmon, and irish moss. |
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| CAS Number | 331-39-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3,4-Dihydroxybenzeneacrylate | HMDB | | 3,4-Dihydroxybenzeneacrylic acid | HMDB | | 3,4-Dihydroxycinnamate | Generator | | 3,4-Dihydroxycinnamic acid | ChEBI | | 3,4-Dihydroxycinnamic acid, 8CI | db_source | | Caffeate | ChEBI | | Caffeic acid | db_source | | Caffeic acid pure | HMDB | | Caffeicacid | HMDB | | cis-Caffeate | Generator | | cis-Caffeic acid | ChEBI |
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| Chemical Formula | C9H8O4 |
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| IUPAC name | (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
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| InChI Identifier | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ |
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| InChI Key | QAIPRVGONGVQAS-DUXPYHPUSA-N |
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| Isomeric SMILES | OC(=O)\C=C\C1=CC(O)=C(O)C=C1 |
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| Average Molecular Weight | 180.1574 |
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| Monoisotopic Molecular Weight | 180.042258744 |
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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
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | commercial |
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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, up to 600 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | A359 |
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| AKSci | J40037 |
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| AKSci | J92512 |
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| Cayman Chemical | 70602 |
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| Cayman Chemical | HMDB0001964 |
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| Glentham | GP1593 |
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| MetaSci | HMDB0001964 |
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| Toronto Research Chemicals | C080000 |
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