| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-25 22:33:24 UTC |
|---|
| Update Date | 2016-11-09 01:18:08 UTC |
|---|
| Accession Number | CHEM025703 |
|---|
| Identification |
|---|
| Common Name | Cyclosativene |
|---|
| Class | Small Molecule |
|---|
| Description | Cyclosativene can be found in a number of food items such as sweet bay, ginger, corn, and allspice, which makes cyclosativene a potential biomarker for the consumption of these food products. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C15H24 |
|---|
| Average Molecular Mass | 204.351 g/mol |
|---|
| Monoisotopic Mass | 204.188 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | (1R,2R,3S,4R,6S,8R)-1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.0²,⁴.0³,⁷]decane |
|---|
| Traditional Name | (1R,2R,3S,4R,6S,8R)-8-isopropyl-1,2-dimethyltetracyclo[4.4.0.0²,⁴.0³,⁷]decane |
|---|
| SMILES | CC(C)[C@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@H](C13)[C@]24C |
|---|
| InChI Identifier | InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12?,13-,14+,15-/m1/s1 |
|---|
| InChI Key | XBWACJDEQIZTPR-CFIZJCQXSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesquiterpenoids |
|---|
| Direct Parent | Sesquiterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Sesquiterpenoid
- Polycyclic hydrocarbon
- Saturated hydrocarbon
- Hydrocarbon
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0190000000-bc6a589a9837cd1202b1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4980000000-6c34e8b95f43703930c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-6900000000-335bd7a1670da65caa18 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-a18743ca536709b3aea7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-fe53b0494500dbff18f6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-1930000000-0763a95f5322d7b10b7e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dj-0910000000-f63ef7d3de5f397e9bf2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05gl-8910000000-b6dc4ec75360ce18d751 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05o0-9000000000-1c9f06ee2e4a485f9138 | 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-0090000000-7ccf03fa1149a1e9f55f | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | FDB004759 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | Not Available |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
