| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-25 22:47:56 UTC |
|---|
| Update Date | 2016-11-09 01:18:12 UTC |
|---|
| Accession Number | CHEM026114 |
|---|
| Identification |
|---|
| Common Name | Cedranoxide |
|---|
| Class | Small Molecule |
|---|
| Description | Cedranoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cedranoxide can be found in pot marjoram, which makes cedranoxide a potential biomarker for the consumption of this food product. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C14H22O |
|---|
| Average Molecular Mass | 206.324 g/mol |
|---|
| Monoisotopic Mass | 206.167 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | (1S,4R,7S,11R,13R)-4,11-dimethyl-5-oxatetracyclo[5.4.2.0¹,⁸.0⁴,¹³]tridecane |
|---|
| Traditional Name | (1S,4R,7S,11R,13R)-4,11-dimethyl-5-oxatetracyclo[5.4.2.0¹,⁸.0⁴,¹³]tridecane |
|---|
| SMILES | C[C@@H]1CCC2[C@@H]3CO[C@]4(C)CC[C@]12C[C@H]34 |
|---|
| InChI Identifier | InChI=1S/C14H22O/c1-9-3-4-11-10-8-15-13(2)5-6-14(9,11)7-12(10)13/h9-12H,3-8H2,1-2H3/t9-,10+,11?,12-,13-,14+/m1/s1 |
|---|
| InChI Key | XTUCGACHIRHVPO-UOHALXPSSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Tetrahydrofurans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Tetrahydrofurans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tetrahydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic 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-e1c4413c0e02fe1e1b0a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1490000000-56db3770552f9ab537d9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-5900000000-9ab4b4d7afdca7e2de0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-8d5678425a64575c5551 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0190000000-920f7fbf46ecc2fc07b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05ia-1900000000-e8a33ed4c84755418591 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-af080ed549feff2c9de3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-af080ed549feff2c9de3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9080000000-320ede0ce5c4de16bb99 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-2d8ac504a1490d38e7ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-2d8ac504a1490d38e7ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfr-0090000000-5f59c65c664ca8bf5101 | 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 | FDB006370 |
|---|
| 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 | 6427485 |
|---|
| 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 |
|---|
