Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 23:40:40 UTC |
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Update Date | 2021-09-23 23:40:40 UTC |
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HMDB ID | HMDB0303150 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | cis-beta-Bergamotene |
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Description | (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]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 (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane. |
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Structure | CC(C)=CCC[C@]1(C)[C@H]2C[C@@H]1C(=C)CC2 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 |
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Synonyms | Value | Source |
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cis-b-Bergamotene | Generator | cis-Β-bergamotene | Generator |
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Chemical Formula | C15H24 |
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Average Molecular Weight | 204.3511 |
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Monoisotopic Molecular Weight | 204.187800768 |
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IUPAC Name | (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane |
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Traditional Name | (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC[C@]1(C)[C@H]2C[C@@H]1C(=C)CC2 |
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InChI Identifier | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 |
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InChI Key | DGZBGCMPRYFWFF-RBSFLKMASA-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 | - Pinane monoterpenoid
- Bicyclic monoterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- 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 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 - cis-beta-Bergamotene 10V, Positive-QTOF | splash10-0a4i-1390000000-aebe7b57a0f4aa4e647d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 20V, Positive-QTOF | splash10-0aor-4940000000-d0de0eb8e957fdcef9ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 40V, Positive-QTOF | splash10-014i-5900000000-8d817787e378808c32db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 10V, Negative-QTOF | splash10-0udi-0090000000-85cb68265bffa62c580a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 20V, Negative-QTOF | splash10-0udi-0090000000-5f28bcceadaf1a17dac5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 40V, Negative-QTOF | splash10-000i-3910000000-8c2568a393e98a030701 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 10V, Positive-QTOF | splash10-060r-2920000000-8b042a84ca4df47b14c6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 20V, Positive-QTOF | splash10-00di-3900000000-46725f4b175ca3bdfbbc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 40V, Positive-QTOF | splash10-069r-9000000000-b2a695a52a29c98c4260 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 10V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 20V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - cis-beta-Bergamotene 40V, Negative-QTOF | splash10-0uxr-0790000000-3bb89308f4165ac20694 | 2021-10-21 | Wishart Lab | View Spectrum |
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