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 22:38:53 UTC |
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Update Date | 2021-09-26 22:54:09 UTC |
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HMDB ID | HMDB0245588 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid |
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Description | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid, also known as 2-aminonorbornane-2-carboxylic acid or 2-amino-2-carboxy-bicyclo-2,2,1-heptane, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminobicyclo[2.2.1]heptane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminobicyclo[2.2.1]heptane-2-carboxylic 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/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11) |
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Synonyms | Value | Source |
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2-Aminobicyclo[2.2.1]heptane-2-carboxylate | Generator | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, (1R-exo)-isomer | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, (1S-exo)-isomer | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, (exo)-isomer | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, 11C-labeled | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, exo-(+-)-isomer | HMDB | 2-Aminonorbornane-2-carboxylic acid | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, (endo)-isomer | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, (1R-endo)-isomer | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, endo-(+-)-isomer | HMDB | 2-Amino-2-carboxy-bicyclo-2,2,1-heptane | HMDB | 2-Aminobicyclo(2,2,1)heptane-2-carboxylic acid, (1S-endo)-isomer | HMDB | BCH CPD | HMDB | b-BCH | HMDB |
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Chemical Formula | C8H13NO2 |
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Average Molecular Weight | 155.1943 |
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Monoisotopic Molecular Weight | 155.094628665 |
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IUPAC Name | 2-aminobicyclo[2.2.1]heptane-2-carboxylic acid |
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Traditional Name | 2-aminobicyclo[2.2.1]heptane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | NC1(CC2CCC1C2)C(O)=O |
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InChI Identifier | InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11) |
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InChI Key | MPUVBVXDFRDIPT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Alpha-amino acid
- Alpha-amino acid or derivatives
- Bicyclic monoterpenoid
- Amino acid or derivatives
- Amino acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CC2CCC1C2 | 1533.5 | Semi standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CC2CCC1C2 | 1598.7 | Standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CC2CCC1C2 | 1837.5 | Standard polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1(C(=O)O)CC2CCC1C2)[Si](C)(C)C | 1704.9 | Semi standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1(C(=O)O)CC2CCC1C2)[Si](C)(C)C | 1652.1 | Standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1(C(=O)O)CC2CCC1C2)[Si](C)(C)C | 2081.9 | Standard polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2CCC1C2 | 1714.0 | Semi standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2CCC1C2 | 1740.5 | Standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2CCC1C2 | 1871.4 | Standard polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCC1C2 | 1992.3 | Semi standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCC1C2 | 2035.1 | Standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CC2CCC1C2 | 2111.9 | Standard polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CC2CCC1C2)[Si](C)(C)C(C)(C)C | 2163.3 | Semi standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CC2CCC1C2)[Si](C)(C)C(C)(C)C | 2136.9 | Standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CC2CCC1C2)[Si](C)(C)C(C)(C)C | 2244.8 | Standard polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2CCC1C2 | 2369.4 | Semi standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2CCC1C2 | 2367.9 | Standard non polar | 33892256 | 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2CCC1C2 | 2209.5 | Standard polar | 33892256 |
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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 - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (1 TMS) | splash10-03di-3900000000-36503fe195fe3b77b37f | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (1 TMS) | splash10-03di-3900000000-03264b6288e68a0e9861 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (2 TMS) | splash10-001i-1900000000-895ac7c0f4a9e8b4fd56 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (2 TMS) | splash10-001i-1910000000-b63d51e8a52cd4aa1163 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-9100000000-0107be405eaeabc97309 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic 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 - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid 10V, Positive-QTOF | splash10-06r6-7900000000-eb069ae354e3882aa216 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid 20V, Positive-QTOF | splash10-03dl-6900000000-94b7882483bfce104347 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid 40V, Positive-QTOF | splash10-014i-9100000000-6e24b591e82b42f99e35 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid 10V, Negative-QTOF | splash10-0udi-0900000000-897203c31661381d6666 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid 20V, Negative-QTOF | splash10-0udi-0900000000-2eda7e6113e791723526 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid 40V, Negative-QTOF | splash10-0i09-9500000000-663803514872bcfd8a44 | 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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