| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:49:28 UTC |
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| Update Date | 2016-11-09 01:19:03 UTC |
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| Accession Number | CHEM030328 |
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| Identification |
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| Common Name | Zerumbone |
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| Class | Small Molecule |
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| Description | Zerumbone is found in herbs and spices. Zerumbone is a constituent of the rhizomes of wild ginger (Zingiber zerumbet) |
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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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| (e,e,e)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one | HMDB | | 2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one | HMDB | | 2,6,9,9-Tetramethylcycloundeca-2,6,10-trien-1-one | HMDB | | 2,6,9-Humulatrien-8-one | HMDB |
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| Chemical Formula | C15H22O |
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| Average Molecular Mass | 218.335 g/mol |
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| Monoisotopic Mass | 218.167 g/mol |
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| CAS Registry Number | 471-05-6 |
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| IUPAC Name | (2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
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| Traditional Name | (2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
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| SMILES | C\C1=C\CC(C)(C)\C=C\C(=O)\C(C)=C/CC1 |
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| InChI Identifier | InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7- |
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| InChI Key | GIHNTRQPEMKFKO-RTTFEGKLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Humulane sesquiterpenoid
- Sesquiterpenoid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-0090000000-37543c5e9d48fdc4c4a7 | 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 | splash10-014i-0290000000-6bec49a6c089ce6f8a86 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4960000000-c3df3c26a51bc308ae4d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9510000000-9bd089c820b83951c37c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-4de13643894f1d738bdd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0290000000-c1e809b09a77ef38d950 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-3910000000-1935d57489b9deead68f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-eda9112d52fe3b01c3ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-cdd594c2311b8d6fa9c6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0920000000-00239ebc69223e922c1c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-0490000000-fbf18a8ce07ee2cd12bb | 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 | HMDB0036667 |
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| FooDB ID | FDB015595 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00012467 |
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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 | 4522489 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5372142 |
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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 | |
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