Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:09:33 UTC |
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Update Date | 2022-03-07 02:54:46 UTC |
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HMDB ID | HMDB0036091 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol |
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Description | exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review very few articles have been published on exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol. |
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Structure | InChI=1S/C9H14O/c1-5-6(2)8-3-7(5)4-9(8)10/h7-10H,3-4H2,1-2H3 |
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Synonyms | Value | Source |
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5,6-dimethylbicyclo[2.2.1]Hept-5-en-2-ol, 9ci | HMDB | exo-Form | HMDB |
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Chemical Formula | C9H14O |
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Average Molecular Weight | 138.2069 |
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Monoisotopic Molecular Weight | 138.10446507 |
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IUPAC Name | 5,6-dimethylbicyclo[2.2.1]hept-5-en-2-ol |
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Traditional Name | 5,6-dimethylbicyclo[2.2.1]hept-5-en-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(C)C2CC1CC2O |
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InChI Identifier | InChI=1S/C9H14O/c1-5-6(2)8-3-7(5)4-9(8)10/h7-10H,3-4H2,1-2H3 |
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InChI Key | BRMSNMZILBBMIX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Cyclic alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Cyclic alcohol
- Secondary alcohol
- Hydrocarbon derivative
- 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatized |
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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 - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9500000000-102cf7dc85218c75bf5c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol GC-MS (1 TMS) - 70eV, Positive | splash10-0abd-9700000000-13a032fb028f1ec26fa2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 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 - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 10V, Positive-QTOF | splash10-00dr-0900000000-5e76a09c6ebd91be1ad6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 20V, Positive-QTOF | splash10-00dr-2900000000-2bb20dfc86a1df9dea3c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 40V, Positive-QTOF | splash10-0pvi-9200000000-fcd929fd4c030a8267fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 10V, Negative-QTOF | splash10-000i-0900000000-4dfaa8dbaac33c480914 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 20V, Negative-QTOF | splash10-000i-0900000000-14868014567e206426ac | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 40V, Negative-QTOF | splash10-059l-5900000000-2a4c7f0b0b7977c92fc1 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 10V, Positive-QTOF | splash10-0072-8900000000-cb20637da1d37d7aa5e0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 20V, Positive-QTOF | splash10-052p-9200000000-918fc4a17dbbba9fcc35 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 40V, Positive-QTOF | splash10-0006-9000000000-7df60e99b93462c9478a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 10V, Negative-QTOF | splash10-000i-0900000000-928b413704490084a303 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 20V, Negative-QTOF | splash10-000i-0900000000-5e24cce5d939b6f97b1b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - exo-5,6-Dimethylbicyclo[2.2.1]hept-5-en-2-ol 40V, Negative-QTOF | splash10-014u-6900000000-98dfd21f28f5e41e301a | 2021-09-25 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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