Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 18:12:02 UTC |
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Update Date | 2021-09-26 23:13:34 UTC |
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HMDB ID | HMDB0257294 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Rolipram |
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Description | Rolipram, also known as ZK 62711, belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review a significant number of articles have been published on Rolipram. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rolipram is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rolipram is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=C(OC2CCCC2)C=C(C=C1)C1CN=C(O)C1 InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) |
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Synonyms | Value | Source |
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4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone | ChEBI | Rolipramum | ChEBI | ZK 62711 | ChEBI | Rolipram | MeSH |
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Chemical Formula | C16H21NO3 |
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Average Molecular Weight | 275.348 |
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Monoisotopic Molecular Weight | 275.15214354 |
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IUPAC Name | 3-[3-(cyclopentyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-pyrrol-5-ol |
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Traditional Name | rolipramum |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC2CCCC2)C=C(C=C1)C1CN=C(O)C1 |
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InChI Identifier | InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) |
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InChI Key | HJORMJIFDVBMOB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | Phenylpyrrolidines |
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Direct Parent | Phenylpyrrolidines |
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Alternative Parents | |
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Substituents | - 3-phenylpyrrolidine
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- 2-pyrrolidone
- Pyrrolidone
- Pyrrole
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Ether
- Azacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatized |
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Spectra |
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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 - Rolipram GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zfr-2390000000-82a63560b02f568a09b2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rolipram GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rolipram GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rolipram GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | 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 - Rolipram LC-ESI-qTof , Positive-QTOF | splash10-0f89-3910000000-38dfbb97597c517723c3 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Rolipram , positive-QTOF | splash10-004i-0090000000-560244a4d0d6418f226c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Rolipram , positive-QTOF | splash10-004i-0090000000-9507b0584062362f343b | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Rolipram , positive-QTOF | splash10-0a6u-0590000000-63d3f57e5eff4592ddd0 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Rolipram , positive-QTOF | splash10-004i-1690000000-748a69ba652840c85f95 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Rolipram , positive-QTOF | splash10-004i-0590000000-1ce7657ef60958653797 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Rolipram , positive-QTOF | splash10-0f89-3910000000-38dfbb97597c517723c3 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Rolipram 35V, Positive-QTOF | splash10-0bwc-0930000000-2e82d6327e2160443665 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rolipram 10V, Negative-QTOF | splash10-00di-1090000000-bba4d18bee682d468b31 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rolipram 20V, Negative-QTOF | splash10-05g0-4290000000-51ede755aa6fb15c5252 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rolipram 40V, Negative-QTOF | splash10-000i-9300000000-91caa1154cffdaecaafe | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rolipram 10V, Positive-QTOF | splash10-004i-3090000000-19f67be09f1f3fafa536 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rolipram 20V, Positive-QTOF | splash10-016r-5390000000-151e38f8b148dfd1f327 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rolipram 40V, Positive-QTOF | splash10-0aor-9100000000-1ac3fa59c900d8edef9f | 2016-08-03 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB01954 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4913 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Rolipram |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | 104872 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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