Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:49:16 UTC |
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Update Date | 2021-09-26 22:54:26 UTC |
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HMDB ID | HMDB0245768 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-(1H-Pyrrol-2-yl)propanoic Acid |
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Description | 3-(1H-Pyrrol-2-yl)propanoic Acid belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Based on a literature review a small amount of articles have been published on 3-(1H-Pyrrol-2-yl)propanoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(1h-pyrrol-2-yl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(1H-Pyrrol-2-yl)propanoic Acid 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/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10) |
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Synonyms | Value | Source |
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3-(1H-Pyrrol-2-yl)propanoate | Generator |
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Chemical Formula | C7H9NO2 |
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Average Molecular Weight | 139.154 |
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Monoisotopic Molecular Weight | 139.063328534 |
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IUPAC Name | 3-(1H-pyrrol-2-yl)propanoic acid |
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Traditional Name | 3-(1H-pyrrol-2-yl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCC1=CC=CN1 |
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InChI Identifier | InChI=1S/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10) |
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InChI Key | XDNDSAQVXNZKGP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrroles |
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Sub Class | Substituted pyrroles |
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Direct Parent | Substituted pyrroles |
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Alternative Parents | |
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Substituents | - Substituted pyrrole
- Heteroaromatic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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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3-(1H-Pyrrol-2-yl)propanoic Acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=CN1[Si](C)(C)C | 1544.1 | Semi standard non polar | 33892256 | 3-(1H-Pyrrol-2-yl)propanoic Acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=CN1[Si](C)(C)C | 1552.6 | Standard non polar | 33892256 | 3-(1H-Pyrrol-2-yl)propanoic Acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC1=CC=CN1[Si](C)(C)C | 1719.5 | Standard polar | 33892256 | 3-(1H-Pyrrol-2-yl)propanoic Acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CN1[Si](C)(C)C(C)(C)C | 2034.9 | Semi standard non polar | 33892256 | 3-(1H-Pyrrol-2-yl)propanoic Acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CN1[Si](C)(C)C(C)(C)C | 2014.9 | Standard non polar | 33892256 | 3-(1H-Pyrrol-2-yl)propanoic Acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CN1[Si](C)(C)C(C)(C)C | 1946.1 | 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 - 3-(1H-Pyrrol-2-yl)propanoic Acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-d9976d1242bd9a2bbaa8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 3-(1H-Pyrrol-2-yl)propanoic Acid 10V, Positive-QTOF | splash10-007o-9200000000-e04602bb2f232cc875b0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid 20V, Positive-QTOF | splash10-0006-9000000000-94cf3805038a31a8008c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid 40V, Positive-QTOF | splash10-00mo-9000000000-137e9ee99c93564343ce | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid 10V, Negative-QTOF | splash10-0006-9700000000-f2b3405332a450a42467 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid 20V, Negative-QTOF | splash10-014l-9000000000-9d308a24127651571220 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1H-Pyrrol-2-yl)propanoic Acid 40V, Negative-QTOF | splash10-014i-9000000000-b409c085f44b20533c70 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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