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 00:37:01 UTC |
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Update Date | 2021-09-26 22:57:23 UTC |
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HMDB ID | HMDB0247613 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid |
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Description | 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid, also known as vernolate, 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 very few articles have been published on 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-(3-pentyloxiran-2-yl)undec-9-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-(3-Pentyloxiran-2-yl)undec-9-enoic 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 | CCCCCC1OC1CC=CCCCCCCCC(O)=O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20) |
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Synonyms | Value | Source |
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11-(3-Pentyloxiran-2-yl)undec-9-enoate | Generator | Vernolate | HMDB |
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Chemical Formula | C18H32O3 |
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Average Molecular Weight | 296.4449 |
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Monoisotopic Molecular Weight | 296.23514489 |
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IUPAC Name | 11-(3-pentyloxiran-2-yl)undec-9-enoic acid |
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Traditional Name | 11-(3-pentyloxiran-2-yl)undec-9-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1OC1CC=CCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20) |
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InChI Key | CCPPLLJZDQAOHD-UHFFFAOYSA-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
- Unsaturated fatty acid
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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 | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-05ng-8950000000-c5cd8bcc7660edd193bd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 10V, Positive-QTOF | splash10-01ta-1290000000-631162c6f408d7a2d2af | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 20V, Positive-QTOF | splash10-01u3-9560000000-6f948e2593086b41b4a4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 40V, Positive-QTOF | splash10-0a4l-9200000000-dcc600f15abbc5433cf6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 10V, Negative-QTOF | splash10-0002-0090000000-26dfdcdc9f7c4b699219 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 20V, Negative-QTOF | splash10-002b-0190000000-1c9cb366e25dc7cd47bd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid 40V, Negative-QTOF | splash10-0006-9230000000-cc51121509a80b1828bc | 2021-10-12 | Wishart Lab | View Spectrum |
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