Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 08:26:29 UTC |
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Update Date | 2021-09-24 08:26:29 UTC |
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HMDB ID | HMDB0304261 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | all-cis-7,10,13,16,19-docosapentaenoate |
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Description | All-cis-7,10,13,16,19-docosapentaenoate, also known as N-3 docosapentaenoic acid or c22:5(omega-3)(1-), is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. All-cis-7,10,13,16,19-docosapentaenoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). All-cis-7,10,13,16,19-docosapentaenoate can be found in a number of food items such as grapefruit/pummelo hybrid, chia, capers, and muscadine grape, which makes all-cis-7,10,13,16,19-docosapentaenoate a potential biomarker for the consumption of these food products. |
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Structure | [H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC([O-])=O InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9?,13-12-,16-15- |
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Synonyms | Value | Source |
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all-cis-7,10,13,16,19-Docosapentaenoic acid | Generator | (7Z,10Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid | HMDB |
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Chemical Formula | C22H33O2 |
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Average Molecular Weight | 329.505 |
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Monoisotopic Molecular Weight | 329.248603883 |
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IUPAC Name | (7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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Traditional Name | (7Z,10Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCC([O-])=O |
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InChI Identifier | InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9?,13-12-,16-15- |
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InChI Key | YUFFSWGQGVEMMI-AVVVFXBPSA-M |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Very long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Very long-chain fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic anion
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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