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 18:10:58 UTC |
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Update Date | 2022-03-07 02:53:42 UTC |
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HMDB ID | HMDB0033448 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Retrofractamide C |
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Description | Retrofractamide C belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on Retrofractamide C. |
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Structure | CC(C)CNC(=O)\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1 InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+ |
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Synonyms | Value | Source |
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(2E,8E)-9-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienimidate | HMDB |
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Chemical Formula | C20H27NO3 |
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Average Molecular Weight | 329.4333 |
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Monoisotopic Molecular Weight | 329.199093735 |
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IUPAC Name | (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide |
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Traditional Name | (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide |
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CAS Registry Number | 96386-33-3 |
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SMILES | CC(C)CNC(=O)\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+ |
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InChI Key | PAXQNYHJDFKFEU-FIFLTTCUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Styrene
- N-acyl-amine
- Benzenoid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | |
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Role | |
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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 | 120 °C | 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 - Retrofractamide C GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-1950000000-27b6236c9d4677178314 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Retrofractamide C 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 - Retrofractamide C 10V, Positive-QTOF | splash10-00di-9003000000-fdf0cf07e4c3201a557c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 20V, Positive-QTOF | splash10-00di-9010000000-22d1816737e5cafff209 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 40V, Positive-QTOF | splash10-0ab9-9000000000-03898f6691c51472329f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 10V, Negative-QTOF | splash10-004i-1039000000-ffb10ee211885a6fc82e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 20V, Negative-QTOF | splash10-00b9-4195000000-2725d4b2c720782ebfa7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 40V, Negative-QTOF | splash10-00fu-8190000000-85f1058524980c28cb3a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 10V, Positive-QTOF | splash10-001i-0019000000-57fd04c551b22f632592 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 20V, Positive-QTOF | splash10-0a59-5294000000-0d156996d745cd09da28 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 40V, Positive-QTOF | splash10-0c03-8940000000-c89767fcc9a817179803 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 10V, Negative-QTOF | splash10-004i-0009000000-6cc27dc93d39f13756ea | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 20V, Negative-QTOF | splash10-004i-2029000000-0dd346aed07a6aff6d11 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide C 40V, Negative-QTOF | splash10-01ow-6922000000-942f691751f98a543101 | 2021-09-24 | Wishart Lab | View Spectrum |
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