| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:43:44 UTC |
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| Update Date | 2016-11-09 01:18:11 UTC |
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| Accession Number | CHEM026000 |
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| Identification |
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| Common Name | beta-Chamigrene |
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| Class | Small Molecule |
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| Description | A carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| b-Chamigrene | Generator | | Β-chamigrene | Generator | | (S)-Isochamigrene | MeSH | | Chamigrene | MeSH | | Isochamigrene | MeSH |
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| Chemical Formula | C15H24 |
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| Average Molecular Mass | 204.351 g/mol |
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| Monoisotopic Mass | 204.188 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene |
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| Traditional Name | β-chamigrene |
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| SMILES | CC1=CCC2(CC1)C(=C)CCCC2(C)C |
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| InChI Identifier | InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3 |
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| InChI Key | WLNGPDPILFYWKF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as chamigranes. These are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae. |
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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 | Sesquiterpenoids |
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| Direct Parent | Chamigranes |
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| Alternative Parents | |
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| Substituents | - Chamigrane sesquiterpenoid
- 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 | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1390000000-abb55af960fe631eb394 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-5920000000-ec816ab398dec7756e43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0j4r-7900000000-857b09b117205c443b05 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-48e732fd8f0cbce7aaa3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-f76a7363e71b7bda6bf9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1910000000-b6c52ddc600dc5a74696 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-4980000000-56f15a9b6005ed8834b9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053i-8910000000-5247d2ce35ab0532f831 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-37263daab0322d802418 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-8c28a556bc5a47f43e10 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0302718 |
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| FooDB ID | FDB005917 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00003116 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 27047 |
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| ChEBI ID | 61744 |
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| PubChem Compound ID | 29073 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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