| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 02:01:07 UTC |
|---|
| Update Date | 2016-11-09 01:09:31 UTC |
|---|
| Accession Number | CHEM005359 |
|---|
| Identification |
|---|
| Common Name | DIHYDRONOOTKATONE |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1,10-Dihydronootkatone | MeSH |
|
|---|
| Chemical Formula | C15H24O |
|---|
| Average Molecular Mass | 220.356 g/mol |
|---|
| Monoisotopic Mass | 220.183 g/mol |
|---|
| CAS Registry Number | 20489-53-6 |
|---|
| IUPAC Name | (4R,4aS,6R,8aS)-4,4a-dimethyl-6-(prop-1-en-2-yl)-decahydronaphthalen-2-one |
|---|
| Traditional Name | (4R,4aS,6R,8aS)-4,4a-dimethyl-6-(prop-1-en-2-yl)-octahydronaphthalen-2-one |
|---|
| SMILES | [H][C@]1(CC[C@@]2([H])CC(=O)C[C@@]([H])(C)[C@]2(C)C1)C(C)=C |
|---|
| InChI Identifier | InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m1/s1 |
|---|
| InChI Key | NMALGKNZYKRHCE-CXTNEJHOSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesquiterpenoids |
|---|
| Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Eremophilane sesquiterpenoid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | splash10-00di-0390000000-8529a6482b6dd8d84685 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fmi-1930000000-029a09baf469eaee43f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gdi-6900000000-7b691d9ef8193896e257 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-6e1fec4e61688b91fdf3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-fc6095e29781c2b6e0d6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-6950000000-cb0ddb4a4aad448336c9 | 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 | Not Available |
|---|
| 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 | 71587038 |
|---|
| 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 |
|---|
