Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:43:49 UTC |
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Update Date | 2020-05-21 16:28:29 UTC |
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BMDB ID | BMDB0001301 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Pyrroline-5-carboxylic acid |
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Description | 1-Pyrroline-5-carboxylic acid, also known as delta(1)-pyrroline-5-carboxylate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 1-Pyrroline-5-carboxylic acid is a very strong basic compound (based on its pKa). 1-Pyrroline-5-carboxylic acid exists in all living species, ranging from bacteria to humans. 1-Pyrroline-5-carboxylic acid is a potentially toxic compound. |
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Structure | |
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Synonyms | Value | Source |
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3,4-Dihydro-2H-pyrrole-2-carboxylate | ChEBI | Delta(1)-Pyrroline-5-carboxylic acid | ChEBI | 3,4-Dihydro-2H-pyrrole-2-carboxylic acid | Generator | delta(1)-Pyrroline-5-carboxylate | Generator | Δ(1)-pyrroline-5-carboxylate | Generator | Δ(1)-pyrroline-5-carboxylic acid | Generator | 1-Pyrroline-5-carboxylate | Generator | delta(1)Pyrroline-5-carboxylate | HMDB | delta-1-Pyrroline-5-carboxylate, 14C-labeled, (+-)-isomer | HMDB | Pyrroline-5-carboxylate | HMDB | delta-1-Pyrroline-5-carboxylate | HMDB | delta-1-Pyrroline-5-carboxylate, (+-)-isomer | HMDB | delta-1-Pyrroline-5-carboxylic acid | HMDB | (S)-1-Pyrroline-5-carboxylate | HMDB | D1-Pyrroline-5-carboxylate | HMDB | D1-Pyrroline-5-carboxylic acid | HMDB | DL-1-Pyrroline-5-carboxylate | HMDB | DL-1-Pyrroline-5-carboxylic acid | HMDB | L-1-Pyrroline-5-carboxylate | HMDB | L-delta 1-Pyrroline-5-carboxylate | HMDB | Pyrroline 5-carboxylate | 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-pyrrole-2-carboxylic acid |
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Traditional Name | 1-pyrroline-5-carboxylic acid |
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CAS Registry Number | 2906-39-0 |
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SMILES | OC(=O)C1CCC=N1 |
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InChI Identifier | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8) |
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InChI Key | DWAKNKKXGALPNW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
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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 | Alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Pyrroline carboxylic acid
- Pyrroline carboxylic acid or derivatives
- Pyrroline
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Azacycle
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Carbonyl group
- Imine
- Organic nitrogen compound
- Hydrocarbon derivative
- 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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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | |
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Physical Properties |
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State | Solid |
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Experimental 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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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00mo-9000000000-8ab2bc6c045679da1664 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-014i-9100000000-34b6b42e5a9e4ff8715f | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 20V, positive | splash10-014i-9000000000-97191b38aeb79930b720 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dj-9700000000-f2bc2275638f96dc74ac | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9100000000-72dff6639c24448bec9c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9000000000-28eb1358005b28459deb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-5900000000-0720aa91caee03b9364e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02t9-9400000000-cfcc87863f675fb12691 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-a15b91c200295166bf9e | View in MoNA |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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