| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:23:24 UTC |
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| Update Date | 2016-11-09 01:18:05 UTC |
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| Accession Number | CHEM025424 |
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| Identification |
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| Common Name | Humulene-oxide |
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| Class | Small Molecule |
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| Description | Alpha-humulene epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Alpha-humulene epoxide can be found in cloves and pot marjoram, which makes alpha-humulene epoxide a potential biomarker for the consumption of these food products. |
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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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| a-Humulene epoxide | Generator | | Α-humulene epoxide | Generator |
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| Chemical Formula | C15H24O |
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| Average Molecular Mass | 220.356 g/mol |
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| Monoisotopic Mass | 220.183 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
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| Traditional Name | (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene |
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| SMILES | [H]C1=C([H])C(C)(C)C[C@@]2([H])O[C@]2(C)CC\C([H])=C(C)\C1 |
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| InChI Identifier | InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+/t13-,15-/m1/s1 |
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| InChI Key | RKQDKXOBRXTSFS-FNFCFPHGSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Epoxides |
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| Sub Class | Not Available |
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| Direct Parent | Epoxides |
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| Alternative Parents | |
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| Substituents | - Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-00di-0090000000-50871f07e153d3994e48 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-3590000000-43c54b4cc82259759e5b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldi-9200000000-ea37d3b0e980f8982262 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-cc50134ef52a530908db | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1290000000-e0705413dace48e39fbd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0r29-4920000000-ce3728c41b5275b6dd48 | 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 | FDB006368 |
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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 | Not Available |
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| PubChem Compound ID | Not Available |
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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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