| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:03:58 UTC |
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| Update Date | 2016-11-09 01:15:59 UTC |
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| Accession Number | CHEM019383 |
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| Identification |
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| Common Name | alpha-Cedrene |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
- ToxCast & Tox21 Chemicals
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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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| Cedrone | MeSH | | alpha-Cedrene | MeSH | | Cedrene | MeSH | | beta-Cedrene | MeSH | | a-CEDRENE | Generator | | Α-cedrene | Generator |
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| Chemical Formula | C15H24 |
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| Average Molecular Mass | 204.357 g/mol |
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| Monoisotopic Mass | 204.188 g/mol |
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| CAS Registry Number | 469-61-4 |
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| IUPAC Name | (1S,2R,5S)-2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undec-8-ene |
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| Traditional Name | (1S,2R,5S)-2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]undec-8-ene |
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| SMILES | [H][C@@]1(C)CC[C@@]2([H])C(C)(C)C3([H])C[C@@]12CC=C3C |
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| InChI Identifier | InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12?,13+,15+/m1/s1 |
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| InChI Key | IRAQOCYXUMOFCW-YKURLNKLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. |
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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 | Cedrane and isocedrane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Cedrane 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 | - Cedrane and isocedrane sesquiterpenoids (C09630 )
- Bisabolanes (C09630 )
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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-0290000000-92a193f1fe8dbc04b43f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1790000000-c8ffcc2bb5a507cf3e33 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kdr-8900000000-48bdb69d993d91916ea1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-d44b5b447f621d950550 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-085b63cfe6800e43f9d8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-2920000000-d92454dce4aefc500240 | 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 | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 442348 |
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| Kegg Compound ID | C09630 |
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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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