Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-08-13 17:53:39 UTC |
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Update Date | 2023-02-21 17:17:22 UTC |
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HMDB ID | HMDB0006875 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Pyrroline-2-carboxylic acid |
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Description | 1-Pyrroline-2-carboxylic acid, also known as delta1-pyrroline 2-carboxylate, belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 1-Pyrroline-2-carboxylic acid is a moderately basic compound (based on its pKa). 1-Pyrroline-2-carboxylic acid exists in all living organisms, ranging from bacteria to humans. 1-pyrroline-2-carboxylic acid can be biosynthesized from D-proline through its interaction with the enzyme D-amino-acid oxidase. The product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond. In humans, 1-pyrroline-2-carboxylic acid is involved in the metabolic disorder called hyperprolinemia type II. |
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Structure | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8) |
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Synonyms | Value | Source |
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1-Pyrroline-2-carboxylate | ChEBI | delta1-Pyrroline 2-carboxylate | ChEBI | 1-Pyrroline 2-carboxylate | Kegg | delta1-Pyrroline 2-carboxylic acid | Generator | Δ1-pyrroline 2-carboxylate | Generator | Δ1-pyrroline 2-carboxylic acid | Generator | 1-Pyrroline 2-carboxylic acid | Generator | 3,4-Dihydro-2H-pyrrole-5-carboxylate | HMDB | 3,4-Dihydro-2H-pyrrole-5-carboxylic acid | HMDB | D1-Pyrroline 2-carboxylate | HMDB | D1-Pyrroline 2-carboxylic acid | HMDB | delta-1-Pyrroline-2-carboxylate | HMDB | 1,2-Didehydroproline | HMDB | 1-Pyrroline-2-carboxylic acid | HMDB | delta1-Pyrroline-2-carboxylic acid | HMDB | Δ1-Pyrroline-2-carboxylic acid | HMDB |
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Chemical Formula | C5H7NO2 |
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Average Molecular Weight | 113.1146 |
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Monoisotopic Molecular Weight | 113.047678473 |
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IUPAC Name | 3,4-dihydro-2H-pyrrol-1-ium-5-carboxylate |
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Traditional Name | 4,5-dihydro-3H-pyrrol-1-ium-2-carboxylate |
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CAS Registry Number | 2139-03-9 |
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SMILES | OC(=O)C1=NCCC1 |
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InChI Identifier | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8) |
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InChI Key | RHTAIKJZSXNELN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring 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 | Pyrrolines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolines |
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Alternative Parents | |
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Substituents | - Pyrroline
- Ketimine
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Imine
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | |
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Role | |
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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 | 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 IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 1-Pyrroline-2-carboxylic acid GC-MS (1 TMS) | splash10-00di-2900000000-66ac333a416ee8f7a478 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Pyrroline-2-carboxylic acid GC-MS (Non-derivatized) | splash10-00di-2900000000-66ac333a416ee8f7a478 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Pyrroline-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00mo-9000000000-a7ad471aae5db0467dfa | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Pyrroline-2-carboxylic acid 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 - 1-Pyrroline-2-carboxylic acid 10V, Positive-QTOF | splash10-03dj-9700000000-06b3e3d5411a8f705758 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 20V, Positive-QTOF | splash10-014i-9100000000-8fa6f17fa32d2dc2a376 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 40V, Positive-QTOF | splash10-0006-9000000000-c48f7e9292b52e3d7a54 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 10V, Negative-QTOF | splash10-03di-5900000000-b4814a13bcbaa249948d | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 20V, Negative-QTOF | splash10-02t9-9400000000-d7552022e5be14c1afea | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 40V, Negative-QTOF | splash10-014l-9000000000-c850159936b776efff87 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 10V, Positive-QTOF | splash10-014i-9300000000-e23eb312ac037d064514 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 20V, Positive-QTOF | splash10-014i-9000000000-4b6f8dab3c747051784c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 40V, Positive-QTOF | splash10-014i-9000000000-43454e9f111a08bb0994 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 10V, Negative-QTOF | splash10-03di-3900000000-8779645df27f611a2273 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 20V, Negative-QTOF | splash10-014i-9200000000-e49e646efe87cb2ac8f1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Pyrroline-2-carboxylic acid 40V, Negative-QTOF | splash10-00kf-9000000000-b0c27aa3a5a4bfd16ebf | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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