| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:00 UTC |
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| Update date | 2019-11-26 03:12:04 UTC |
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| Primary ID | FDB015699 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Pregeijerene |
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| Description | Pregeijerene 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. Pregeijerene is possibly neutral. Pregeijerene has been detected, but not quantified in, a few different foods, such as anises, fruits, and herbs and spices. This could make pregeijerene a potential biomarker for the consumption of these foods. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,7-Dimethyl-1,3,7-cyclodecatriene | HMDB | | Pregeijerene | db_source |
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| Predicted Properties | |
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| Chemical Formula | C12H18 |
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| IUPAC name | (1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene |
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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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| Isomeric SMILES | C\C1=C\CC\C(C)=C/C=C\CC1 |
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| Average Molecular Weight | 162.2713 |
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| Monoisotopic Molecular Weight | 162.140850576 |
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| Classification |
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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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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 88.82%; H 11.18% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp5 82° | DFC |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Pregeijerene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03dj-0900000000-31fd197057b4976b9c59 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-a71f45b074f8f145ce74 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3900000000-88ec9d560009e175184f | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v4i-9300000000-c7b07045f43c02a6c4d2 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-664f87cc972a5d5e08fd | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-6313e9470835446f2cf4 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02a2-3900000000-b54b8b0bb040575d995c | Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 20122402 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 21160126 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB36759 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JGX79-X:KGG64-T |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PREGEIJERENE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00012406 |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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