| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 00:55:22 UTC |
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| Update Date | 2016-11-09 01:18:49 UTC |
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| Accession Number | CHEM029090 |
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| Identification |
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| Common Name | Digeranyl |
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| Class | Small Molecule |
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| Description | Digeranyl is found in citrus. Digeranyl 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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| (2E,6E)-1,1'-Oxybis(3,7-dimethylocta-2,6-diene) | HMDB | | 1,1'-Oxybis(3,7-dimethyl-(2E,6E)-2,6-octadiene | HMDB | | Digeranyl ether | 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 | 35162-77-7 |
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| IUPAC Name | (6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene |
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| Traditional Name | (6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene |
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| SMILES | CC(C)=CCC\C(C)=C/CC\C=C(/C)CCC=C(C)C |
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| InChI Identifier | InChI=1S/C20H34/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h11-14H,7-10,15-16H2,1-6H3/b19-13-,20-14+ |
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| InChI Key | UXUPDBJCOQWXPC-LRVMPXQBSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) 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 | Diterpenoids |
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| Direct Parent | Acyclic diterpenoids |
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| Alternative Parents | |
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| Substituents | - Acyclic diterpenoid
- 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 | splash10-0ap0-5940000000-46cfffa76cbad5372149 | 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-0290000000-6b173ad24068dd42fe64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ar0-3970000000-62af8105a45338d7bb84 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9620000000-00bea2672ae02befc532 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-d3ebc47987c37bd728b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-6d2f28a1082b15411613 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-2980000000-f25c9e059decf66d3cf2 | 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-0090000000-a8bc9d46ba4830f6ddd6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-0890000000-e566b0f2d2fe32015a3a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0059-4980000000-f7b6830d67419a5c26dc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9720000000-a073ea20d2b74604b9eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05o0-9500000000-c686768dcbee67cc84a5 | 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 | HMDB0035152 |
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| FooDB ID | FDB013789 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00014485 |
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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 | 8554097 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 10378654 |
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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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