Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-21 06:19:11 UTC |
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Update Date | 2022-03-07 03:17:54 UTC |
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HMDB ID | HMDB0062432 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8Z,11Z-eicosadienoic acid |
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Description | (8Z,11Z)-icosadienoic acid, also known as (8Z,11Z)-eicosadienoate or 20:2(omega-9), all-cis, 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 (8Z,11Z)-icosadienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCC(O)=O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/b10-9-,13-12- |
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Synonyms | Value | Source |
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(8Z,11Z)-Eicosa-8,11-dienoic acid | ChEBI | (8Z,11Z)-Eicosadienoic acid | ChEBI | 20:2(Omega-9), all-cis | ChEBI | 8Z,11Z-Eicosadienoic acid | ChEBI | C20:2N-9,12 | ChEBI | (8Z,11Z)-Eicosa-8,11-dienoate | Generator | (8Z,11Z)-Eicosadienoate | Generator | 8Z,11Z-Eicosadienoate | Generator | (8Z,11Z)-Icosadienoate | Generator |
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Chemical Formula | C20H36O2 |
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Average Molecular Weight | 308.506 |
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Monoisotopic Molecular Weight | 308.271530399 |
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IUPAC Name | (8Z,11Z)-icosa-8,11-dienoic acid |
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Traditional Name | (8Z,11Z)-icosa-8,11-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/b10-9-,13-12- |
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InChI Key | XUJWOMMOEOHPFP-UTJQPWESSA-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 | Not Available |
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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 | 5.4e-05 g/l | ALOGPS | LogP | 7.87 | ALOGPS |
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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 IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 8Z,11Z-eicosadienoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9460000000-7452b1f80f1e18607f2c | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8Z,11Z-eicosadienoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-010c-9431000000-e169c33c459900939a4e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8Z,11Z-eicosadienoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8Z,11Z-eicosadienoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 10V, Positive-QTOF | splash10-0006-0192000000-85c5f9217d0c9c0df109 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 20V, Positive-QTOF | splash10-03dm-4591000000-ba2986560318b30166d4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 40V, Positive-QTOF | splash10-052g-8960000000-6f6a15ccffbec60c3daf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 10V, Negative-QTOF | splash10-0a4i-0039000000-46defe7a3a5473b710fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 20V, Negative-QTOF | splash10-0bti-1096000000-e40fcb7619384e0ab379 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 40V, Negative-QTOF | splash10-0a4l-9130000000-72b3079b0b99cb41bfd4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 10V, Positive-QTOF | splash10-052f-3495000000-f417658e2d847fa904bb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 20V, Positive-QTOF | splash10-05fv-6961000000-46c274298fe086d0bec5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 40V, Positive-QTOF | splash10-0a4m-9400000000-cfce725777ac8379d6dc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 10V, Negative-QTOF | splash10-0a4i-0019000000-4434867917f3cba1d671 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 20V, Negative-QTOF | splash10-0a4i-1059000000-9aeb823553ce64635a5a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8Z,11Z-eicosadienoic acid 40V, Negative-QTOF | splash10-006x-9561000000-373e1badea22c66a6eb4 | 2021-09-24 | Wishart Lab | View Spectrum |
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