| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 02:25:58 UTC |
|---|
| Update Date | 2016-11-09 01:09:56 UTC |
|---|
| Accession Number | CHEM007465 |
|---|
| Identification |
|---|
| Common Name | (-)-SCLAREOL |
|---|
| Class | Small Molecule |
|---|
| Description | A labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. |
|---|
| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| (13R)-Labd-14-ene-8,13-diol | ChEBI | | (13R)-Labd-14-ene-8alpha,13-diol | Kegg | | (13R)-Labd-14-ene-8a,13-diol | Generator | | (13R)-Labd-14-ene-8α,13-diol | Generator | | Labd-14-ene-8alpha, 13beta-diol | MeSH | | Sclareol oxide | MeSH | | Sclareol | MeSH |
|
|---|
| Chemical Formula | C20H36O2 |
|---|
| Average Molecular Mass | 308.506 g/mol |
|---|
| Monoisotopic Mass | 308.272 g/mol |
|---|
| CAS Registry Number | 515-03-7 |
|---|
| IUPAC Name | (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol |
|---|
| Traditional Name | sclareol |
|---|
| SMILES | [H][C@]1(CC[C@@](C)(O)C=C)[C@](C)(O)CC[C@@]2([H])C(C)(C)CCC[C@]12C |
|---|
| InChI Identifier | InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 |
|---|
| InChI Key | XVULBTBTFGYVRC-HHUCQEJWSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Diterpenoids |
|---|
| Direct Parent | Diterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Diterpenoid
- Labdane diterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | |
|---|
| 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 | splash10-052f-1092000000-87a666e17bf61d76bf37 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0603-3190000000-c7f13af7364860e3293a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fsi-9880000000-2bf20cba6a5dd14427ec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0049000000-87df915c5f7029cb8270 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0096000000-4bcd8b6447373624d9ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02tc-5090000000-c9a89ce230841905b932 | 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 | C00000894 |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Sclareol |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 9053 |
|---|
| PubChem Compound ID | 163263 |
|---|
| Kegg Compound ID | C09183 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
