Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:14:28 UTC |
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Update Date | 2022-03-07 02:53:44 UTC |
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HMDB ID | HMDB0033505 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid |
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Description | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid, also known as (9E)-11-hydroxy-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoate, 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. Based on a literature review a small amount of articles have been published on (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid. |
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Structure | CC\C=C/CC1OC1C(O)\C=C\CCCCCCCC(O)=O InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10+ |
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Synonyms | Value | Source |
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(9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoate | Generator | (9E)-11-Hydroxy-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoate | HMDB |
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Chemical Formula | C18H30O4 |
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Average Molecular Weight | 310.4284 |
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Monoisotopic Molecular Weight | 310.214409448 |
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IUPAC Name | (9E)-11-hydroxy-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid |
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Traditional Name | (9E)-11-hydroxy-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid |
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CAS Registry Number | 106034-49-5 |
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SMILES | CC\C=C/CC1OC1C(O)\C=C\CCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10+ |
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InChI Key | XHMGEKKHSKIGMI-JCMSFEFZSA-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
- Epoxy fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | |
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Role | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid | CC\C=C/CC1OC1C(O)\C=C\CCCCCCCC(O)=O | 3760.2 | Standard polar | 33892256 | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid | CC\C=C/CC1OC1C(O)\C=C\CCCCCCCC(O)=O | 2212.1 | Standard non polar | 33892256 | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid | CC\C=C/CC1OC1C(O)\C=C\CCCCCCCC(O)=O | 2402.6 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid,1TMS,isomer #1 | CC/C=C\CC1OC1C(/C=C/CCCCCCCC(=O)O)O[Si](C)(C)C | 2490.4 | Semi standard non polar | 33892256 | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid,1TMS,isomer #2 | CC/C=C\CC1OC1C(O)/C=C/CCCCCCCC(=O)O[Si](C)(C)C | 2433.7 | Semi standard non polar | 33892256 | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid,2TMS,isomer #1 | CC/C=C\CC1OC1C(/C=C/CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2470.4 | Semi standard non polar | 33892256 | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid,1TBDMS,isomer #1 | CC/C=C\CC1OC1C(/C=C/CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2721.4 | Semi standard non polar | 33892256 | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid,1TBDMS,isomer #2 | CC/C=C\CC1OC1C(O)/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2665.3 | Semi standard non polar | 33892256 | (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid,2TBDMS,isomer #1 | CC/C=C\CC1OC1C(/C=C/CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2930.8 | Semi standard non polar | 33892256 |
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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 - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00l2-5920000000-d401b41186cd6db29f36 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00mx-9346200000-2c61761ce5c0b711fe4d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic 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 - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 10V, Positive-QTOF | splash10-03dl-5397000000-af7c490b2ea5ad9b4ffd | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 20V, Positive-QTOF | splash10-001i-9610000000-230bb2911295e417fac6 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 40V, Positive-QTOF | splash10-100u-9200000000-7a54a6d9d362dac77a99 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 10V, Negative-QTOF | splash10-0a4i-0529000000-e0a11e6dc2fc8f87522c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 20V, Negative-QTOF | splash10-0cdi-1932000000-edf278cc291da170a466 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 40V, Negative-QTOF | splash10-0006-9200000000-90a46a1a875e4be2fad6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 10V, Positive-QTOF | splash10-03fu-2693000000-e2e1b03e12a16f4f639f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 20V, Positive-QTOF | splash10-06ur-9871000000-2c9564957510cd87ced7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 40V, Positive-QTOF | splash10-05mo-9200000000-9c522ace71775345c5ad | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 10V, Negative-QTOF | splash10-0a4i-0029000000-76036cb86db5f0c5083c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 20V, Negative-QTOF | splash10-0a4l-2595000000-44b4f3d7acdcb536ef4e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid 40V, Negative-QTOF | splash10-0006-9430000000-f5c404823c63d99c8d49 | 2021-09-23 | Wishart Lab | View Spectrum |
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