Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 01:28:06 UTC |
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Update Date | 2021-09-24 01:28:06 UTC |
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HMDB ID | HMDB0303381 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (±)-Isobornyl acetate |
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Description | (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate 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 (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate. |
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Structure | CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1 |
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Synonyms | Value | Source |
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(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetic acid | Generator | Pichtosin | MeSH | (±)-isobornyl acetic acid | Generator |
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Chemical Formula | C12H20O2 |
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Average Molecular Weight | 196.286 |
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Monoisotopic Molecular Weight | 196.146329884 |
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IUPAC Name | (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate |
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Traditional Name | (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C |
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InChI Identifier | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1 |
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InChI Key | KGEKLUUHTZCSIP-JBLDHEPKSA-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 | - Bicyclic monoterpenoid
- Bornane monoterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Liquid |
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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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 10V, Positive-QTOF | splash10-0002-0900000000-6dc74fd91a8e34db7f66 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 20V, Positive-QTOF | splash10-052r-0900000000-d4d6c0813a5442a8e684 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 40V, Positive-QTOF | splash10-0079-5900000000-9e65abc757b4af1cec14 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 10V, Negative-QTOF | splash10-0f6t-0900000000-ab03ff73b57a294a2477 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 20V, Negative-QTOF | splash10-0udj-2900000000-f31d3c48da45d615cb70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 40V, Negative-QTOF | splash10-0fe3-3900000000-ed9bf6bb85c9f2090b36 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 10V, Negative-QTOF | splash10-0a4i-9100000000-5211481d03d8b7400840 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 40V, Negative-QTOF | splash10-0a4i-9000000000-588ee6697087d4260422 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 10V, Positive-QTOF | splash10-052b-0900000000-73e2701708e78c334521 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 20V, Positive-QTOF | splash10-0006-9500000000-78318871a02428b4ab6a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Isobornyl acetate 40V, Positive-QTOF | splash10-052f-9300000000-3211d127891893f8556c | 2021-10-21 | Wishart Lab | View Spectrum |
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