Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-29 22:59:08 UTC |
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Update Date | 2021-09-26 22:48:56 UTC |
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HMDB ID | HMDB0242326 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1r,2s)-2-Aminocyclopentanecarboxylic acid |
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Description | (1r,2s)-2-Aminocyclopentanecarboxylic acid, also known as cispentacin or 2-aminocyclopentane-1-carboxylate, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on (1r,2s)-2-Aminocyclopentanecarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,2s)-2-aminocyclopentanecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1r,2s)-2-Aminocyclopentanecarboxylic 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/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9) |
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Synonyms | Value | Source |
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(1R,2S)-2-Aminocyclopentanecarboxylate | Generator | 2-Aminocyclopentane-1-carboxylate | HMDB | Cispentacin | HMDB | Cispentacin, carboxy-(11)C-labeled | HMDB | trans-ACPC | HMDB | cis-2-Ac5c | HMDB | Cispentacin tosylate | HMDB | Cispentacin, monopotassium salt, (cis)-isomer | HMDB | Cispentacin, monosodium salt, (cis)-isomer | HMDB | Cispentacin, (cis-(+-))-isomer | HMDB | Cispentacin, (trans-(+-))-isomer | HMDB | Cispentacin, (cis)-isomer | HMDB |
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Chemical Formula | C6H11NO2 |
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Average Molecular Weight | 129.159 |
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Monoisotopic Molecular Weight | 129.078978598 |
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IUPAC Name | 2-aminocyclopentane-1-carboxylic acid |
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Traditional Name | 2-aminocyclopentane-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | NC1CCCC1C(O)=O |
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InChI Identifier | InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9) |
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InChI Key | JWYOAMOZLZXDER-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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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 | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Amino acid
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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(1r,2s)-2-Aminocyclopentanecarboxylic acid,2TMS,isomer #1 | C[Si](C)(C)NC1CCCC1C(=O)O[Si](C)(C)C | 1431.4 | Semi standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TMS,isomer #1 | C[Si](C)(C)NC1CCCC1C(=O)O[Si](C)(C)C | 1480.1 | Standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TMS,isomer #1 | C[Si](C)(C)NC1CCCC1C(=O)O[Si](C)(C)C | 1609.2 | Standard polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1CCCC1C(=O)O)[Si](C)(C)C | 1640.8 | Semi standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1CCCC1C(=O)O)[Si](C)(C)C | 1555.3 | Standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1CCCC1C(=O)O)[Si](C)(C)C | 1946.1 | Standard polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC1N([Si](C)(C)C)[Si](C)(C)C | 1653.6 | Semi standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC1N([Si](C)(C)C)[Si](C)(C)C | 1609.1 | Standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC1N([Si](C)(C)C)[Si](C)(C)C | 1634.9 | Standard polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1CCCC1C(=O)O[Si](C)(C)C(C)(C)C | 1895.3 | Semi standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1CCCC1C(=O)O[Si](C)(C)C(C)(C)C | 1893.3 | Standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1CCCC1C(=O)O[Si](C)(C)C(C)(C)C | 1899.0 | Standard polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C | 2074.4 | Semi standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C | 2004.5 | Standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C | 2077.8 | Standard polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2312.0 | Semi standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2223.1 | Standard non polar | 33892256 | (1r,2s)-2-Aminocyclopentanecarboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2015.6 | 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 - (1r,2s)-2-Aminocyclopentanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9100000000-6f2a0d05730c54b9ba43 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1r,2s)-2-Aminocyclopentanecarboxylic 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 - (1r,2s)-2-Aminocyclopentanecarboxylic acid 10V, Positive-QTOF | splash10-001i-9400000000-7808bddfe4a3f4065eec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1r,2s)-2-Aminocyclopentanecarboxylic acid 20V, Positive-QTOF | splash10-0159-9200000000-64fa75434fa8d403ef32 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1r,2s)-2-Aminocyclopentanecarboxylic acid 40V, Positive-QTOF | splash10-05nf-9000000000-321d98ec142988e2b819 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1r,2s)-2-Aminocyclopentanecarboxylic acid 10V, Negative-QTOF | splash10-004i-0900000000-cd561d3f5ae3eb91c310 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1r,2s)-2-Aminocyclopentanecarboxylic acid 20V, Negative-QTOF | splash10-0159-9300000000-3c4b38e6e1574231a78b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1r,2s)-2-Aminocyclopentanecarboxylic acid 40V, Negative-QTOF | splash10-0a4i-9100000000-16ac14703178966f78c4 | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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