Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-09-15 09:54:54 UTC |
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Update Date | 2021-09-14 15:46:28 UTC |
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HMDB ID | HMDB0010170 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 11,12,15-TriHETRE |
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Description | 11,12,15-TriHETRE belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. Thus, 11,12,15-trihetre is considered to be an eicosanoid. Based on a literature review very few articles have been published on 11,12,15-TriHETRE. |
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Structure | CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18- |
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Synonyms | Value | Source |
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11,12,15-Trihydroxy-5Z,8Z,11Z-eicosatrienoate | HMDB | 11,12,15-Trihydroxy-5Z,8Z,11Z-eicosatrienoic acid | HMDB |
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Chemical Formula | C20H34O5 |
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Average Molecular Weight | 354.481 |
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Monoisotopic Molecular Weight | 354.240624198 |
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IUPAC Name | (8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid |
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Traditional Name | (8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18- |
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InChI Key | PBCZCSXKHMNACJ-RWEAINGASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. |
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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 | Eicosanoids |
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Direct Parent | Hydroxyeicosatrienoic acids |
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Alternative Parents | |
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Substituents | - Hydroxyeicosatrienoic acid
- Long-chain fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Enediol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Solid |
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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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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11,12,15-TriHETRE,1TMS,isomer #1 | CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C | 3010.8 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,1TMS,isomer #2 | CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O | 2988.8 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,1TMS,isomer #3 | CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C | 2965.4 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,1TMS,isomer #4 | CCCCCC(O)/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C | 2942.4 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TMS,isomer #1 | CCCCCC(/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C | 3006.2 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TMS,isomer #2 | CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 2995.3 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TMS,isomer #3 | CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2981.4 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TMS,isomer #4 | CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C | 2964.2 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TMS,isomer #5 | CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C | 2960.8 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TMS,isomer #6 | CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2954.8 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TMS,isomer #1 | CCCCCC(/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 2926.9 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TMS,isomer #2 | CCCCCC(/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2942.7 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TMS,isomer #3 | CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2947.0 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TMS,isomer #4 | CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2920.1 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,4TMS,isomer #1 | CCCCCC(/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2899.6 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,1TBDMS,isomer #1 | CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3252.6 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,1TBDMS,isomer #2 | CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O | 3246.7 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,1TBDMS,isomer #3 | CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3229.6 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,1TBDMS,isomer #4 | CCCCCC(O)/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 3193.0 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TBDMS,isomer #1 | CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3501.2 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TBDMS,isomer #2 | CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3503.5 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TBDMS,isomer #3 | CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3471.5 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TBDMS,isomer #4 | CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3478.8 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TBDMS,isomer #5 | CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 3481.1 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,2TBDMS,isomer #6 | CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3462.9 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TBDMS,isomer #1 | CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3702.9 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TBDMS,isomer #2 | CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3745.7 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TBDMS,isomer #3 | CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3724.7 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,3TBDMS,isomer #4 | CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3692.0 | Semi standard non polar | 33892256 | 11,12,15-TriHETRE,4TBDMS,isomer #1 | CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3860.1 | Semi standard non polar | 33892256 |
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Spectra |
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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 - 11,12,15-TriHETRE GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-7973000000-81258f1bc85b13a5fcf1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,12,15-TriHETRE GC-MS (4 TMS) - 70eV, Positive | splash10-004i-7311159000-7f833497517b53be5aa1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 11,12,15-TriHETRE 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 - 11,12,15-TriHETRE 10V, Positive-QTOF | splash10-000i-0109000000-61c368f2553f59c0024c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Positive-QTOF | splash10-0ap0-1912000000-8660acd42e7cae30a7e3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Positive-QTOF | splash10-0a4i-7910000000-9c3c228a09f7713b5dc8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 10V, Negative-QTOF | splash10-0udi-0209000000-c1c9e8399a042d74a59a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Negative-QTOF | splash10-0k9b-1913000000-f1a7a86892e06bb8a15f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Negative-QTOF | splash10-0a4l-9810000000-435c27acca47ab20a5da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 10V, Negative-QTOF | splash10-0udj-0619000000-82a512ca66c61d3c62d6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Negative-QTOF | splash10-0f7a-1849000000-602d6d7233eec6163c88 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Negative-QTOF | splash10-052b-5900000000-2caae1c1f678d206077c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 10V, Positive-QTOF | splash10-000i-0329000000-b75d92bfb56094051aa4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Positive-QTOF | splash10-00kr-5779000000-6883529667bcce4bd868 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Positive-QTOF | splash10-0a5c-9400000000-4eed147c310a013a1a7f | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB027353 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35031961 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 53480356 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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