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 12:48:44 UTC |
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Update Date | 2021-09-26 23:07:29 UTC |
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HMDB ID | HMDB0253910 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | L-prolinamide |
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Description | pyrrolidine-2-carboximidic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on pyrrolidine-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-prolinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-prolinamide 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 | InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) |
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Synonyms | Value | Source |
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Pyrrolidine-2-carboximidate | Generator | 2-Pyrrolidinecarboxamide | MeSH | Prolinamide | MeSH | Prolinamide, (L)-isomer | MeSH |
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Chemical Formula | C5H10N2O |
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Average Molecular Weight | 114.148 |
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Monoisotopic Molecular Weight | 114.07931295 |
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IUPAC Name | pyrrolidine-2-carboxamide |
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Traditional Name | pyrrolidine-2-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)C1CCCN1 |
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InChI Identifier | InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8) |
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InChI Key | VLJNHYLEOZPXFW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Proline and derivatives |
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Alternative Parents | |
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Substituents | - Proline or derivatives
- Alpha-amino acid amide
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Pyrrolidine
- Carboxamide group
- Primary carboxylic acid amide
- Secondary aliphatic amine
- Azacycle
- Secondary amine
- Organoheterocyclic compound
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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L-prolinamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1CCCN1 | 1338.8 | Semi standard non polar | 33892256 | L-prolinamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1CCCN1 | 1386.3 | Standard non polar | 33892256 | L-prolinamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1CCCN1 | 2205.1 | Standard polar | 33892256 | L-prolinamide,1TMS,isomer #2 | C[Si](C)(C)N1CCCC1C(N)=O | 1369.8 | Semi standard non polar | 33892256 | L-prolinamide,1TMS,isomer #2 | C[Si](C)(C)N1CCCC1C(N)=O | 1318.2 | Standard non polar | 33892256 | L-prolinamide,1TMS,isomer #2 | C[Si](C)(C)N1CCCC1C(N)=O | 2088.7 | Standard polar | 33892256 | L-prolinamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCN1)[Si](C)(C)C | 1439.2 | Semi standard non polar | 33892256 | L-prolinamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCN1)[Si](C)(C)C | 1545.2 | Standard non polar | 33892256 | L-prolinamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1CCCN1)[Si](C)(C)C | 1969.4 | Standard polar | 33892256 | L-prolinamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1CCCN1[Si](C)(C)C | 1414.8 | Semi standard non polar | 33892256 | L-prolinamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1CCCN1[Si](C)(C)C | 1472.3 | Standard non polar | 33892256 | L-prolinamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1CCCN1[Si](C)(C)C | 1768.1 | Standard polar | 33892256 | L-prolinamide,3TMS,isomer #1 | C[Si](C)(C)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C | 1519.3 | Semi standard non polar | 33892256 | L-prolinamide,3TMS,isomer #1 | C[Si](C)(C)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C | 1595.8 | Standard non polar | 33892256 | L-prolinamide,3TMS,isomer #1 | C[Si](C)(C)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C | 1682.4 | Standard polar | 33892256 | L-prolinamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1 | 1570.9 | Semi standard non polar | 33892256 | L-prolinamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1 | 1579.7 | Standard non polar | 33892256 | L-prolinamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1 | 2250.5 | Standard polar | 33892256 | L-prolinamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCCC1C(N)=O | 1610.3 | Semi standard non polar | 33892256 | L-prolinamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCCC1C(N)=O | 1566.8 | Standard non polar | 33892256 | L-prolinamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCCC1C(N)=O | 2319.6 | Standard polar | 33892256 | L-prolinamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C | 1872.5 | Semi standard non polar | 33892256 | L-prolinamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C | 1950.3 | Standard non polar | 33892256 | L-prolinamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1)[Si](C)(C)C(C)(C)C | 2040.2 | Standard polar | 33892256 | L-prolinamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C | 1871.1 | Semi standard non polar | 33892256 | L-prolinamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C | 1906.1 | Standard non polar | 33892256 | L-prolinamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1[Si](C)(C)C(C)(C)C | 2000.7 | Standard polar | 33892256 | L-prolinamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2183.5 | Semi standard non polar | 33892256 | L-prolinamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2231.8 | Standard non polar | 33892256 | L-prolinamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2050.4 | Standard polar | 33892256 |
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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 - L-prolinamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9000000000-6e7056f563b0c1b77cbc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-prolinamide 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 - L-prolinamide 60V, Negative-QTOF | splash10-014i-9000000000-914d91f344f22d2789a9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 45V, Negative-QTOF | splash10-014i-9300000000-b33c710ed0edf8bf5a70 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 90V, Positive-QTOF | splash10-00di-9000000000-ad93f4c40f7531c1e624 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 30V, Negative-QTOF | splash10-014i-9100000000-ff5552576e0ff0184364 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 75V, Positive-QTOF | splash10-00di-9000000000-b9739dc9c789057747d9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 60V, Positive-QTOF | splash10-00di-9100000000-a11e6b40882d58d38c94 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 10V, Positive-QTOF | splash10-014i-0900000000-ec055f3e52f02888815b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 45V, Positive-QTOF | splash10-00di-9200000000-9c0bded02e949bfcd7f9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - L-prolinamide 30V, Positive-QTOF | splash10-00di-9200000000-cde94b01248f00b7108f | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-prolinamide 10V, Positive-QTOF | splash10-006t-9100000000-4b9ad964320fafdc00c8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-prolinamide 20V, Positive-QTOF | splash10-00di-9000000000-12053fb7b1280180222b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-prolinamide 40V, Positive-QTOF | splash10-00dl-9000000000-8c61118091f8bd9fd163 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-prolinamide 10V, Negative-QTOF | splash10-03di-0900000000-f306509a905402aa51f2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-prolinamide 20V, Negative-QTOF | splash10-0006-9100000000-ce75a3a913865165b038 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-prolinamide 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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