Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 15:08:37 UTC |
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Update Date | 2021-09-23 15:08:37 UTC |
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HMDB ID | HMDB0302159 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Octadecenoic acid |
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Description | 7-octadecenoic acid is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 7-octadecenoic acid is considered to be a fatty acid lipid molecule. 7-octadecenoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 7-octadecenoic acid can be found in dill, which makes 7-octadecenoic acid a potential biomarker for the consumption of this food product. |
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Structure | CCCCCCCCCC\C=C\CCCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11+ |
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Synonyms | Value | Source |
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7-Octadecenoate | Generator | trans-7-Octadecenoate | Generator |
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Chemical Formula | C18H34O2 |
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Average Molecular Weight | 282.4614 |
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Monoisotopic Molecular Weight | 282.255880332 |
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IUPAC Name | (7E)-octadec-7-enoic acid |
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Traditional Name | trans-7-octadecenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCC\C=C\CCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11+ |
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InChI Key | RVUCYJXFCAVHNC-VAWYXSNFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds 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 | 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 | 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
- 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 | |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Positive-QTOF | splash10-00lr-0090000000-7134cca0c9108235a6b2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Positive-QTOF | splash10-0fz0-3690000000-6486de04ed230ee27fc8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Positive-QTOF | splash10-006x-9830000000-d4b860613c859b11fd74 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Negative-QTOF | splash10-001i-0090000000-59cacc6eb278bd7203ca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Negative-QTOF | splash10-001r-1090000000-e1c637711cc13d5fb85f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Negative-QTOF | splash10-0a4i-9230000000-92bc4d9360ade16fb685 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Positive-QTOF | splash10-00lr-2190000000-30ae8c503675542cc813 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Positive-QTOF | splash10-067j-9530000000-025d210dfd68f494794e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Positive-QTOF | splash10-0a4l-9000000000-c9578ccbd7604095a244 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 10V, Negative-QTOF | splash10-001i-0090000000-8b8562cadde7e7a8ba4f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 20V, Negative-QTOF | splash10-01q9-1090000000-827ccf4b0fb321cd543d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Octadecenoic acid 40V, Negative-QTOF | splash10-0006-9120000000-4b17105d1f6f293f1de7 | 2021-10-21 | Wishart Lab | View Spectrum |
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