| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:21:59 UTC |
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| Update Date | 2016-11-09 01:18:04 UTC |
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| Accession Number | CHEM025387 |
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| Identification |
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| Common Name | beta-Eudesmol |
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| Class | Small Molecule |
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| Description | A carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). |
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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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| (2R,4AR,8as)-decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol | ChEBI | | beta-Selinenol | ChEBI | | (2R,4AR,8as)-decahydro-8-methylene-a,a,4a-trimethyl-2-naphthylmethanol | Generator | | (2R,4AR,8as)-decahydro-8-methylene-α,α,4a-trimethyl-2-naphthylmethanol | Generator | | b-Selinenol | Generator | | Β-selinenol | Generator | | b-Eudesmol | Generator | | Β-eudesmol | Generator | | beta-Eudesmol, (2S-(2alpha,4aalpha,8abeta))-isomer | MeSH | | Eudesm-4(14)-en-11-ol | PhytoBank | | (+)-beta-Eudesmol | PhytoBank | | (+)-β-Eudesmol | PhytoBank | | beta-Eudesmol | PhytoBank |
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| Chemical Formula | C15H26O |
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| Average Molecular Mass | 222.366 g/mol |
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| Monoisotopic Mass | 222.198 g/mol |
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| CAS Registry Number | 473-15-4 |
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| IUPAC Name | 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol |
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| Traditional Name | β-eudesmol |
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| SMILES | CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 |
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| InChI Identifier | InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 |
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| InChI Key | BOPIMTNSYWYZOC-VNHYZAJKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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| GC-MS | GC-MS Spectrum - GC-EI-Q (Non-derivatized) | splash10-0a4l-9600000000-4d69e00253e73f0e361b | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-00di-0900000000-37710ebc1d0a882ecce8 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - n/a 15V, positive | splash10-0a4i-1790000000-4b748160259df190b3ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0390000000-622feb5828bf8dd0f06b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0609-2930000000-1b5044feca732d2778ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014u-9700000000-4d2f04e8bc1ab5b7c806 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-d313ddde27f9cb81f901 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-0490000000-e0d2e1274c533a96c1de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bta-1930000000-869158675ce2e4f6b83c | Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-9600000000-bfbe0937cd5dc239880f | 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 | FDB003839 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00000164 |
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| BiGG ID | Not Available |
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| BioCyc ID | CPD-11432 |
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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 | 10417 |
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| PubChem Compound ID | 91457 |
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| Kegg Compound ID | C09664 |
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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 | |
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