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 17:45:24 UTC |
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Update Date | 2022-03-07 02:53:06 UTC |
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HMDB ID | HMDB0031776 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne |
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Description | (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Based on a literature review very few articles have been published on (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne. |
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Structure | InChI=1S/C14H20O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2,13-14H,3,5,7-8,10-12H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C14H20O |
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Average Molecular Weight | 204.308 |
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Monoisotopic Molecular Weight | 204.151415262 |
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IUPAC Name | 2-heptyl-3-(penta-2,4-diyn-1-yl)oxirane |
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Traditional Name | 2-heptyl-3-(penta-2,4-diyn-1-yl)oxirane |
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CAS Registry Number | 155519-48-5 |
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SMILES | CCCCCCCC1OC1CC#CC#C |
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InChI Identifier | InChI=1S/C14H20O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2,13-14H,3,5,7-8,10-12H2,1H3 |
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InChI Key | CRSUKNCTBDUAQP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Epoxides |
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Sub Class | Not Available |
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Direct Parent | Epoxides |
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Alternative Parents | |
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Substituents | - Acetylide
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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 - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne GC-MS (Non-derivatized) - 70eV, Positive | splash10-06vi-9300000000-0bb1e328d03c3e9c253f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 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 - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 10V, Positive-QTOF | splash10-0a4i-1390000000-4ef46f74047687800366 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 20V, Positive-QTOF | splash10-08ia-9810000000-77968767dc9f5966e61e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 40V, Positive-QTOF | splash10-052f-9100000000-b783d1e2ff29a0a78cf7 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 10V, Negative-QTOF | splash10-0udi-2290000000-c3f30d82135555cfaf29 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 20V, Negative-QTOF | splash10-0udi-5970000000-114634ef53c704668f2f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 40V, Negative-QTOF | splash10-0006-9400000000-19719b02eb576bc994c9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 10V, Positive-QTOF | splash10-0bt9-9320000000-168864753f48633dbf9c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 20V, Positive-QTOF | splash10-092c-9000000000-7ed231ba899177cf9a24 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 40V, Positive-QTOF | splash10-02di-9000000000-96741d9c81eabd748bf4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 10V, Negative-QTOF | splash10-0udi-0090000000-eda98347aa5b1f686f7a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 20V, Negative-QTOF | splash10-0udi-6690000000-32bd09f27f92918b347d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne 40V, Negative-QTOF | splash10-08fr-9200000000-1e16bf5d7d87db02bc99 | 2021-09-22 | Wishart Lab | View Spectrum |
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