| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:52:53 UTC |
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| Update Date | 2016-11-09 01:19:04 UTC |
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| Accession Number | CHEM030420 |
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| Identification |
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| Common Name | Pregeijerene |
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| Class | Small Molecule |
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| Description | Pregeijerene is found in anise. Pregeijerene is a constituent of Ruta graveolens (rue) and Rubus rosifolius (Mauritius raspberry). |
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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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| 1,7-Dimethyl-1,3,7-cyclodecatriene | HMDB |
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| Chemical Formula | C12H18 |
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| Average Molecular Mass | 162.271 g/mol |
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| Monoisotopic Mass | 162.141 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene |
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| Traditional Name | (1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene |
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| SMILES | C\C1=C\CC\C(C)=C/C=C\CC1 |
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| InChI Identifier | InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10- |
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| InChI Key | ACTKFDMFHYIKRY-MBDGBGPPSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. |
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| Kingdom | Organic compounds |
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| Super Class | Hydrocarbons |
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| Class | Unsaturated hydrocarbons |
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| Sub Class | Branched unsaturated hydrocarbons |
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| Direct Parent | Branched unsaturated hydrocarbons |
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| Alternative Parents | |
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| Substituents | - Branched unsaturated hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Olefin
- 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 | splash10-03dj-0900000000-31fd197057b4976b9c59 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 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 | splash10-03di-0900000000-a71f45b074f8f145ce74 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3900000000-88ec9d560009e175184f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v4i-9300000000-c7b07045f43c02a6c4d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-664f87cc972a5d5e08fd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-6313e9470835446f2cf4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02a2-3900000000-b54b8b0bb040575d995c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-606ea2f371ba1bea935e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-0bfee995e4a9726bd2ed | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0900000000-982d1281553c959ce000 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-4f6c2e59670a6be8a2c6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-4f6c2e59670a6be8a2c6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fs-0900000000-f16ca03a8ec73adf7148 | 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 | HMDB0036759 |
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| FooDB ID | FDB015699 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00012406 |
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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 | 20122402 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 21160126 |
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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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