Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:07:35 UTC |
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Update Date | 2021-09-14 15:15:58 UTC |
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HMDB ID | HMDB0060925 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Thiophene-4,5-epoxide |
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Description | Thiophene-4,5-epoxide belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Thiophene-4,5-epoxide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC2OC2S1 InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17) |
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Synonyms | Not Available |
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Chemical Formula | C14H12O4S |
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Average Molecular Weight | 276.308 |
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Monoisotopic Molecular Weight | 276.045629562 |
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IUPAC Name | 2-(4-{6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl}phenyl)propanoic acid |
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Traditional Name | 2-(4-{6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl}phenyl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC2OC2S1 |
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InChI Identifier | InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17) |
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InChI Key | SDGBIPHZPNRUFG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Phenylpropanoic acids |
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Sub Class | Not Available |
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Direct Parent | Phenylpropanoic acids |
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Alternative Parents | |
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Substituents | - 2-phenylpropanoic-acid
- P-cymene
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Benzoyl
- Aryl ketone
- Monocyclic benzene moiety
- 1,3-oxathiin
- Benzenoid
- Monothioacetal
- 2,3-dihydrothiophene
- Ketone
- Thioenolether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxirane
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatizedDerivatized |
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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 - Thiophene-4,5-epoxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-2920000000-651ad0632600c8035bd0 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiophene-4,5-epoxide GC-MS (1 TMS) - 70eV, Positive | splash10-05as-8940000000-fceeb260ec5f1c655fa8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Thiophene-4,5-epoxide 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 - Thiophene-4,5-epoxide 10V, Positive-QTOF | splash10-056r-0090000000-32b4a891609cea10d363 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiophene-4,5-epoxide 20V, Positive-QTOF | splash10-0560-0970000000-0c0dc73782a74a74e675 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiophene-4,5-epoxide 40V, Positive-QTOF | splash10-0faa-2920000000-439543c83056f195aba0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiophene-4,5-epoxide 10V, Negative-QTOF | splash10-004i-0090000000-34806146aed16dcb566d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiophene-4,5-epoxide 20V, Negative-QTOF | splash10-017j-7090000000-2e47f6d313092f513460 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Thiophene-4,5-epoxide 40V, Negative-QTOF | splash10-009j-6910000000-c08934a60d8e9a94182b | 2017-10-06 | Wishart Lab | View Spectrum |
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