Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 04:00:53 UTC |
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Update Date | 2016-11-09 01:15:33 UTC |
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Accession Number | CHEM017203 |
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Identification |
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Common Name | alpha-Thujone |
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Class | Small Molecule |
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Description | The (1S,4R,5R)-stereoisomer of alpha-thujone. |
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Contaminant Sources | - FooDB Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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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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(-)-3-Thujanone | ChEBI | (1S,4R,5R)-(-)-3-Thujanone | ChEBI | (1S,4R,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one | ChEBI | [1S-(1alpha,4alpha,5alpha)]-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one | ChEBI | alpha-Thujone | ChEBI | L-Thujone | ChEBI | Thujon | ChEBI | Thujone | ChEBI | [1S-(1a,4a,5a)]-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one | Generator | [1S-(1Α,4α,5α)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one | Generator | a-Thujone | Generator | Α-thujone | Generator | (-)-a-Thujone | HMDB | (-)-alpha-Thujone | HMDB | (-)-Isothujone | HMDB | (-)-Thujone | HMDB, MeSH | (-)-trans-Thujone | HMDB | (1S,4R,5R)-Thujan-3-one | HMDB | alpha-(-)-Thujone | HMDB | L-alpha-Thujone | HMDB | 3-Isothujone | MeSH, HMDB | 3-Thujanone | MeSH, HMDB | beta-Thujone, 1S-(1alpha,4beta,5alpha)-isomer | MeSH, HMDB | beta-Thujone | MeSH, HMDB | beta-Thujone, (1S-(1alpha,4alpha,5alpha))-isomer | MeSH, HMDB | beta-Thujone, (1alpha,4alpha,5alpha)-isomer | MeSH, HMDB | (-)-3-Isothujone | KEGG | (+)-Thujone | MeSH | cis-Thujone | MeSH | alpha, beta-Thujone | MeSH | (1S,4R,5R)-4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one | PhytoBank | (-)-α-Thujone | PhytoBank | Absinthol | PhytoBank |
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Chemical Formula | C10H16O |
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Average Molecular Mass | 152.233 g/mol |
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Monoisotopic Mass | 152.120 g/mol |
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CAS Registry Number | 546-80-5 |
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IUPAC Name | (1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one |
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Traditional Name | thujone |
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SMILES | CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 |
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InChI Identifier | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1 |
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InChI Key | USMNOWBWPHYOEA-MRTMQBJTSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Thujane monoterpenoid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 - EI-B (Non-derivatized) | splash10-0159-9100000000-9e3f8c13550e0c33d603 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0159-9100000000-9e3f8c13550e0c33d603 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ou-9300000000-5ac67463cc6dff4e26c5 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-e5a1ab6ee8fcd2e7222d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-7900000000-e4ab468ffb3afaf16129 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pe9-9000000000-960a6c7d4901afec9233 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-07a82b9f8d15764ed904 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-65761ceb0d88aa809b6a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9500000000-4023ebf09d9995d37111 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c373c9eea3cebf186f53 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-e8b89c21a7958e185278 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pdl-7900000000-5c5ad8968d995b2431ac | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-8900000000-a32be7e7fd99fd0b8b23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-9300000000-eac02498908e1d67934a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-22a79a891aa2c60d074e | 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 | HMDB0036115 |
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FooDB ID | FDB014962 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00003064 |
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BiGG ID | Not Available |
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BioCyc ID | CPD-14067 |
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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 | 229574 |
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ChEBI ID | 9577 |
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PubChem Compound ID | 261491 |
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Kegg Compound ID | C09906 |
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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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