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 17:36:13 UTC |
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Update Date | 2022-03-07 02:52:30 UTC |
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HMDB ID | HMDB0030339 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pipernonaline |
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Description | Pipernonaline 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 a significant number of articles have been published on Pipernonaline. |
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Structure | O=C(\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+ |
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Synonyms | Value | Source |
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1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9ci | HMDB | 9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide | HMDB | Pipernonaline | MeSH |
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Chemical Formula | C21H27NO3 |
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Average Molecular Weight | 341.444 |
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Monoisotopic Molecular Weight | 341.199093735 |
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IUPAC Name | (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one |
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Traditional Name | (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one |
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CAS Registry Number | 88660-10-0 |
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SMILES | O=C(\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 |
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InChI Identifier | InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+ |
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InChI Key | PKLGRWSJBLGIBF-JMQWPVDRSA-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
- N-acyl-piperidine
- Styrene
- Piperidine
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 54 - 55.5 °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 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 - Pipernonaline GC-MS (Non-derivatized) - 70eV, Positive | splash10-055r-1911000000-17085d1831bd83e3365b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pipernonaline 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Pipernonaline , positive-QTOF | splash10-000l-0913000000-5a5aa1eb3e637b470581 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Pipernonaline , positive-QTOF | splash10-03di-0009000000-4d294f4c6a819afbcea2 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 10V, Positive-QTOF | splash10-0006-3129000000-a17bcc21b868c41bbacf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 20V, Positive-QTOF | splash10-000i-9884000000-fc363b3686889df843a4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 40V, Positive-QTOF | splash10-000i-9300000000-e248437212506b52083c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 10V, Negative-QTOF | splash10-0006-0009000000-55fba6e5f2b8bbb2aef8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 20V, Negative-QTOF | splash10-000x-7269000000-0e1117ac55b1533b976a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 40V, Negative-QTOF | splash10-001i-9130000000-85887ee4a17c80caad46 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 10V, Negative-QTOF | splash10-0006-0009000000-6b0323f2301e6d1330c6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 20V, Negative-QTOF | splash10-0006-0219000000-88705c7f00974add55ee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 40V, Negative-QTOF | splash10-007a-5916000000-e74b4ceb07b2a3405241 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 10V, Positive-QTOF | splash10-0006-0029000000-3aed0a1c57bba6298dd5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 20V, Positive-QTOF | splash10-0006-2298000000-9374b2c697a214352b2e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipernonaline 40V, Positive-QTOF | splash10-001r-9740000000-ddf4f8481d3f03632142 | 2021-09-24 | Wishart Lab | View Spectrum |
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