Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:54:23 UTC |
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Update Date | 2021-09-26 22:56:13 UTC |
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HMDB ID | HMDB0246887 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid |
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Description | 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid, also known as 5(6)-oxido-8,11,14-eicosatrienoic acid or 5,6-EET, belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. Based on a literature review very few articles have been published on 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic 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 | CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22) |
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Synonyms | Value | Source |
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4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoate | Generator | 5,6-Epoxy-8,11,14-eicosatrienoate | HMDB | 5(6)-Oxido-8,11,14-eicosatrienoic acid | HMDB | 5(6)-Oxidoeicosatrienoic acid | HMDB | 5(6)Epoxyeicosatrienoic acid | HMDB | 5,6-EET | HMDB | 5,6-Epoxy-8,11,14-eicosatrienoic acid, (2alpha,3alpha(2Z,5Z,8Z))-isomer | HMDB | 5,6-Epoxy-8,11,14-eicosatrienoic acid | HMDB |
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Chemical Formula | C20H32O3 |
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Average Molecular Weight | 320.4663 |
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Monoisotopic Molecular Weight | 320.23514489 |
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IUPAC Name | 4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid |
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Traditional Name | 4-[3-(tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC=CCC=CCC=CCC1OC1CCCC(O)=O |
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InChI Identifier | InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22) |
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InChI Key | VBQNSZQZRAGRIX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. |
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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 | Epoxy fatty acids |
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Alternative Parents | |
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Substituents | - Epoxy fatty acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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 | 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 - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-9680000000-9277cd1ed0489c2f49f1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic 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 - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 10V, Positive-QTOF | splash10-0uk9-2229000000-4b640f08d264b586aba6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 20V, Positive-QTOF | splash10-0ff0-9323000000-7bf675ec327ad703f03b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 40V, Positive-QTOF | splash10-05qc-9000000000-a13d0bb6e0fb21746a1d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 10V, Negative-QTOF | splash10-014i-0009000000-e9172f49e67d0b8f9e55 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 20V, Negative-QTOF | splash10-014i-5009000000-64027d1612271f69287a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid 40V, Negative-QTOF | splash10-052f-9210000000-fa7840477fde0f1ed0fc | 2021-10-12 | Wishart Lab | View Spectrum |
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