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 18:10:55 UTC |
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Update Date | 2022-03-07 02:53:42 UTC |
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HMDB ID | HMDB0033447 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Retrofractamide A |
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Description | Retrofractamide A 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. Retrofractamide A has been detected, but not quantified in, herbs and spices and pepper (spice). This could make retrofractamide a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Retrofractamide A. |
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Structure | CC(C)CNC(=O)\C=C\C=C\CC\C=C\C1=CC2=C(OCO2)C=C1 InChI=1S/C20H25NO3/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/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+ |
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Synonyms | Value | Source |
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(2E,4E,8E)-9-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienimidate | HMDB | Retrofractamide a | MeSH |
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Chemical Formula | C20H25NO3 |
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Average Molecular Weight | 327.4174 |
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Monoisotopic Molecular Weight | 327.183443671 |
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IUPAC Name | (2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide |
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Traditional Name | (2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide |
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CAS Registry Number | 94079-67-1 |
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SMILES | CC(C)CNC(=O)\C=C\C=C\CC\C=C\C1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C20H25NO3/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/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+ |
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InChI Key | BPSWISYORIWKCT-FCGWLDPVSA-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 | 129 °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 A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-3970000000-5d36ba25b22723f87ff6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Retrofractamide A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Retrofractamide A 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 A 10V, Positive-QTOF | splash10-00di-9013000000-3bd2c1b80a6f51dd783a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 20V, Positive-QTOF | splash10-00di-9010000000-12c1bc9e6cb70e96d025 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 40V, Positive-QTOF | splash10-0ab9-9000000000-14abe4bf505c5d238e2b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 10V, Negative-QTOF | splash10-004i-1039000000-05a6d1b1ed52dc3ed0ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 20V, Negative-QTOF | splash10-00b9-4195000000-aecd27d31bfd96f63eaa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 40V, Negative-QTOF | splash10-00fu-8190000000-897886e75bf5a2ced3c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 10V, Positive-QTOF | splash10-004i-0019000000-26d9ba1a8d2641c463a2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 20V, Positive-QTOF | splash10-0a6r-5393000000-582f69d552ca2ec7269c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 40V, Positive-QTOF | splash10-03dj-6970000000-b2a3de7a57a95856d9a2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 10V, Negative-QTOF | splash10-004i-0019000000-e2c58c4ec6ef810cd446 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 20V, Negative-QTOF | splash10-00b9-3139000000-5b4490871b6be1584adc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Retrofractamide A 40V, Negative-QTOF | splash10-0005-8921000000-a7c25472d41907f82cc1 | 2021-09-25 | Wishart Lab | View Spectrum |
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