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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120446 |
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Identification |
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| Name: |
petroselinate |
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| Description: | An unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselinic acid. The major species at pH 7.3. |
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Structure |
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| Synonyms: | - (6Z)-octadecenoate
- (6Z)-petroselinate
- (Z)-6-octadecenoate
- cis-Δ6-octadecenoate
- cis-octadec-6-enoate
- cis-ω-12-octadecenoate
- cis-petroselinate
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Chemical Formula: |
C18H33O2 |
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| Average Molecular Weight: |
281.457 |
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| Monoisotopic Molecular
Weight: |
282.2559 |
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| InChI Key: |
CNVZJPUDSLNTQU-SEYXRHQNSA-M |
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| InChI: | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12- |
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| CAS
number: |
593-39-5 |
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| IUPAC Name: | (6Z)-octadec-6-enoate |
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Traditional IUPAC Name: |
petroselinate |
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| SMILES: | CCCCCCCCCCCC=CCCCCC([O-])=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Lipids and lipid-like molecules |
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| Sub Class | Fatty Acyls |
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Direct Parent |
Long-chain fatty acids |
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| Alternative Parents |
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| Substituents |
- Long-chain fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Carboxylic acid salt
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Carbonyl group
- Organic anion
- Aliphatic acyclic compound
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| Molecular Framework |
Aliphatic acyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Solid |
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| Charge: | -1 |
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Melting point: |
29.8 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 29.8 °C | 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: |
Not Available |
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References |
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| References: |
- Metzger JO, Bornscheuer U: Lipids as renewable resources: current state of chemical and biotechnological conversion and diversification. Appl Microbiol Biotechnol. 2006 Jun;71(1):13-22. Epub 2006 Apr 8. [16604360 ]
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| Synthesis Reference: |
Chobanov, D.; Agova, M.; Chuparova, E.; Chalukova, R. Preparation of pure petroselinic acid. Journal of the American Oil Chemists' Society (1966), 43(11), 625-6. |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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