| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 00:55:25 UTC |
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| Update Date | 2016-11-09 01:18:49 UTC |
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| Accession Number | CHEM029091 |
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| Identification |
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| Common Name | Isodigeranyl |
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| Class | Small Molecule |
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| Description | Isodigeranyl is found in citrus. Isodigeranyl is isolated from bergamot oi |
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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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| 2,6,9,13-Tetramethyl-9-vinyl-2,6,12-tetradecatriene, 8ci | HMDB | | 9-Ethenyl-2,6,9,13-tetramethyl-2,6,12-tetradecatriene, 9ci | HMDB |
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| Chemical Formula | C20H34 |
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| Average Molecular Mass | 274.484 g/mol |
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| Monoisotopic Mass | 274.266 g/mol |
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| CAS Registry Number | 5981-30-6 |
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| IUPAC Name | (6E)-9-ethenyl-2,6,9,13-tetramethyltetradeca-2,6,12-triene |
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| Traditional Name | (6E)-9-ethenyl-2,6,9,13-tetramethyltetradeca-2,6,12-triene |
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| SMILES | CC(C)=CCC\C(C)=C\CC(C)(CCC=C(C)C)C=C |
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| InChI Identifier | InChI=1S/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3/b19-14+ |
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| InChI Key | MFGOTAHWOBKNNU-XMHGGMMESA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
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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 | Acyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Acyclic monoterpenoid
- Alkatetraene
- Branched unsaturated hydrocarbon
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-052r-4960000000-4cea8d5e9cf48f092682 | 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 | splash10-004i-0390000000-bbbe81170668d352d98e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0q29-3950000000-7ec24c24cd922fdaed48 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9610000000-371699cd2b3ce7d2eb25 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-f2d8d17967acaad15d02 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-768f0b8e535cf207ac60 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-1890000000-e85d7a0bea876b7c24f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-6d027560b1c478c2615d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0390000000-4318a7923d3389b3ee47 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00g0-1960000000-2b3e04aa369b289fabf8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0cei-1920000000-03d7400dd178f6f02441 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-7900000000-d93769f6ea8a7dc19a46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0540-9600000000-537fb9764fb952952ab7 | 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 | HMDB0035153 |
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| FooDB ID | FDB013790 |
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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 | 8576585 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 10401147 |
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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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