Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-11-21 17:44:01 UTC |
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Update Date | 2022-03-07 03:18:14 UTC |
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HMDB ID | HMDB0240248 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pyrrobutamine |
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Description | Pyrrobutamine belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. In humans, pyrrobutamine is involved in the pyrrobutamine h1-antihistamine action pathway. Pyrrobutamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Pyrrobutamine. |
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Structure | ClC1=CC=C(C\C(=C/CN2CCCC2)C2=CC=CC=C2)C=C1 InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12+ |
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Synonyms | Value | Source |
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Pyrrobutamine, (Z)-isomer | MeSH | Pyrrobutamine, phosphate (1:2) salt, (e)-isomer | MeSH | 1-(gamma-p-Chlorobenzylcinnamyl)pyrrolidine | MeSH | Pirrobutamine | MeSH | Pyrrobutamine, hydrobromide salt, (Z)-isomer | MeSH | Pyrrobutamine, phosphate (1:2) salt | MeSH | Pyrrobutamine, phosphate (2:1) salt, (trans)-isomer | MeSH |
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Chemical Formula | C20H22ClN |
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Average Molecular Weight | 311.85 |
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Monoisotopic Molecular Weight | 311.1440774 |
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IUPAC Name | 1-[(2E)-4-(4-chlorophenyl)-3-phenylbut-2-en-1-yl]pyrrolidine |
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Traditional Name | C20H22ClN |
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CAS Registry Number | 91-82-7 |
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SMILES | ClC1=CC=C(C\C(=C/CN2CCCC2)C2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12+ |
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InChI Key | WDYYVNNRTDZKAZ-XDHOZWIPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- Styrene
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Benzenoid
- N-alkylpyrrolidine
- Aryl halide
- Monocyclic benzene moiety
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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Process | |
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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 - Pyrrobutamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pyrrobutamine 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 - Pyrrobutamine 10V, Positive-QTOF | splash10-03di-0129000000-8a96b4d1f332a08cff78 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 20V, Positive-QTOF | splash10-03gl-4983000000-f1d9a2fb9ae99efe57f7 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 40V, Positive-QTOF | splash10-0fi0-4930000000-ba22a383856747920bc7 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 10V, Negative-QTOF | splash10-03di-0009000000-9efb2113a2e783168485 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 20V, Negative-QTOF | splash10-03k9-6019000000-eaae45dae1de66ee61fa | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 40V, Negative-QTOF | splash10-00di-9010000000-77bfdd6f2c0ef3ac8010 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 10V, Negative-QTOF | splash10-004i-0093000000-1b979f80a163c36dd341 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 20V, Negative-QTOF | splash10-03di-4098000000-aed83a3b69138b29e505 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 40V, Negative-QTOF | splash10-001i-9350000000-f4131d9fcd062dec7d44 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 10V, Positive-QTOF | splash10-03dl-0079000000-467b4fd79ab98c330a7a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 20V, Positive-QTOF | splash10-01tc-5696000000-f6450bf975e596f9184f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pyrrobutamine 40V, Positive-QTOF | splash10-004i-4931000000-f4eb7364c8ac3bffdf05 | 2021-09-23 | Wishart Lab | View Spectrum |
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