Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:07:43 UTC |
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Update Date | 2021-09-26 22:56:35 UTC |
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HMDB ID | HMDB0247114 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Octadeca-6,9,12,15-tetraenoic acid |
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Description | Octadeca-6,9,12,15-tetraenoic acid, also known as 6,9,12,15-octadecatetraenoic acid, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Octadeca-6,9,12,15-tetraenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octadeca-6,9,12,15-tetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octadeca-6,9,12,15-tetraenoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCC=CCC=CCC=CCC=CCCCCC(O)=O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20) |
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Synonyms | Value | Source |
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Octadeca-6,9,12,15-tetraenoate | Generator | 6,9,12,15-Octadecatetraenoic acid | HMDB |
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Chemical Formula | C18H28O2 |
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Average Molecular Weight | 276.42 |
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Monoisotopic Molecular Weight | 276.208930142 |
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IUPAC Name | octadeca-6,9,12,15-tetraenoic acid |
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Traditional Name | octadeca-6,9,12,15-tetraenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC=CCC=CCC=CCC=CCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20) |
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InChI Key | JIWBIWFOSCKQMA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Long-chain fatty acid
- 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
- 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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