| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:38:21 UTC |
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| Update Date | 2016-11-09 01:18:10 UTC |
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| Accession Number | CHEM025848 |
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| Identification |
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| Common Name | Guaiane |
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| Class | Small Molecule |
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| Description | |
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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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| (1S,3AS,4S,7R,8as)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene | ChEBI | | (1S,3AS,4S,7R,8as)-7-isopropyl-1,4-dimethyldecahydroazulene | ChEBI |
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| Chemical Formula | C15H28 |
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| Average Molecular Mass | 208.383 g/mol |
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| Monoisotopic Mass | 208.219 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)-decahydroazulene |
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| Traditional Name | guaiane |
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| SMILES | CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)[C@@H]2C1 |
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| InChI Identifier | InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1 |
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| InChI Key | QAQCPAHQVOKALN-RMEBNNNOSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. |
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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 | Guaianes |
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| Alternative Parents | |
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| Substituents | - Guaiane sesquiterpenoid
- Polycyclic hydrocarbon
- Saturated hydrocarbon
- Hydrocarbon
- 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0290000000-a6ee1ae90186eaf047f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-3970000000-e21b99b15fecd29f2c1b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfu-6900000000-c744051b8157e25d00da | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-7ed936d16e9b1119dc61 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0190000000-fa226362395b56d7075a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056u-3900000000-59152d51a6a04f9d24b7 | 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 | FDB005348 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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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 | 36524 |
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| PubChem Compound ID | 9548703 |
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| Kegg Compound ID | Not Available |
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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 | Not Available |
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