Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 17:02:07 UTC |
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Update Date | 2021-09-23 17:02:07 UTC |
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HMDB ID | HMDB0302340 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(3-Aminopropyl)-pyrrolinium |
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Description | 1-(3-aminopropyl)-pyrrolinium is a member of the class of compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 1-(3-aminopropyl)-pyrrolinium is soluble (in water) and a very strong basic compound (based on its pKa). 1-(3-aminopropyl)-pyrrolinium can be found in barley, common wheat, corn, and oat, which makes 1-(3-aminopropyl)-pyrrolinium a potential biomarker for the consumption of these food products. |
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Structure | InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2 |
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Synonyms | Not Available |
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Chemical Formula | C7H14N2 |
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Average Molecular Weight | 126.1995 |
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Monoisotopic Molecular Weight | 126.115698458 |
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IUPAC Name | octahydropyrrolo[1,2-a]pyrimidine |
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Traditional Name | octahydropyrrolo[1,2-a]pyrimidine |
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CAS Registry Number | Not Available |
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SMILES | C1CC2NCCCN2C1 |
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InChI Identifier | InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2 |
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InChI Key | IHGJZNUBLMAEGL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolopyrimidines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolopyrimidines |
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Alternative Parents | |
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Substituents | - Pyrrolopyrimidine
- N-alkylpyrrolidine
- 1,3-diazinane
- Pyrrolidine
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Aminal
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-(3-Aminopropyl)-pyrrolinium,1TMS,isomer #1 | C[Si](C)(C)N1CCCN2CCCC21 | 1274.4 | Semi standard non polar | 33892256 | 1-(3-Aminopropyl)-pyrrolinium,1TMS,isomer #1 | C[Si](C)(C)N1CCCN2CCCC21 | 1283.8 | Standard non polar | 33892256 | 1-(3-Aminopropyl)-pyrrolinium,1TMS,isomer #1 | C[Si](C)(C)N1CCCN2CCCC21 | 1909.1 | Standard polar | 33892256 | 1-(3-Aminopropyl)-pyrrolinium,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCCN2CCCC21 | 1507.5 | Semi standard non polar | 33892256 | 1-(3-Aminopropyl)-pyrrolinium,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCCN2CCCC21 | 1511.0 | Standard non polar | 33892256 | 1-(3-Aminopropyl)-pyrrolinium,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCCN2CCCC21 | 2153.3 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Positive-QTOF | splash10-004i-0900000000-879dee2c5f5b8e8a86eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Positive-QTOF | splash10-004i-4900000000-cc954473c187d7d738e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Positive-QTOF | splash10-0006-9000000000-67c8f183fbf080a36b52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Negative-QTOF | splash10-004i-0900000000-13906a7dd9f3744ba471 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Negative-QTOF | splash10-004i-4900000000-ceeb0249a2c7d5aca9bd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Negative-QTOF | splash10-0aou-9100000000-0e121dafa9b9eed78f37 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Positive-QTOF | splash10-004i-0900000000-406535592ca496c09e6a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Positive-QTOF | splash10-0059-5900000000-e494f616433ae0b225ae | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Positive-QTOF | splash10-0aw9-9000000000-39cc36388bd6fcd18c47 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Negative-QTOF | splash10-004i-0900000000-83cdbfe9f4442c3e053f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Negative-QTOF | splash10-004i-0900000000-483d4cc315fdd21ac3fe | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Negative-QTOF | splash10-000x-9100000000-76093dc5f4cdc08bca09 | 2021-10-21 | Wishart Lab | View Spectrum |
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