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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB120151 |
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Identification |
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| Name: |
coumarinate |
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| Description: | A 2-coumarate that is the conjugate base of cis-2-coumaric acid. |
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Structure |
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| Synonyms: | - (2Z)-3-(2-hydroxyphenyl)acrylate
- cis-2-coumarate
- cis-2-hydroxycinnamate
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Chemical Formula: |
C9H7O3 |
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| Average Molecular Weight: |
163.152 |
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| Monoisotopic Molecular
Weight: |
164.04735 |
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| InChI Key: |
PMOWTIHVNWZYFI-WAYWQWQTSA-M |
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| InChI: | InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5- |
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| CAS
number: |
495-79-4 |
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| IUPAC Name: | (2Z)-3-(2-hydroxyphenyl)prop-2-enoate |
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Traditional IUPAC Name: |
2-coumarinate |
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| SMILES: | C(C=CC1(=C(C=CC=C1)O))(=O)[O-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These 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 |
- Hydroxycinnamic acid
- Coumaric acid or derivatives
- Coumaric acid
- Cinnamic acid
- Phenylpropene
- Styrene
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- 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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Physical Properties |
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| State: |
Not Available |
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| Charge: | -1 |
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Melting point: |
Not Available |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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