| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:59 UTC |
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| Update date | 2019-11-26 03:12:01 UTC |
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| Primary ID | FDB015674 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | delta-Patchoulene |
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| Description | delta-Patchoulene, also known as δ-patchoulene, belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. delta-Patchoulene has been detected, but not quantified in, herbs and spices. This could make delta-patchoulene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on delta-Patchoulene. |
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| CAS Number | 53823-16-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H24 |
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| IUPAC name | 1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2-ene |
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| InChI Identifier | InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h6,10-12H,5,7-9H2,1-4H3 |
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| InChI Key | CGKPYZICXYDFLF-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CC=C2C1CC1CCC2(C)C1(C)C |
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| Average Molecular Weight | 204.3511 |
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| Monoisotopic Molecular Weight | 204.187800768 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Hydrocarbons |
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| Class | Polycyclic hydrocarbons |
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| Sub Class | Not Available |
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| Direct Parent | Polycyclic hydrocarbons |
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| Alternative Parents | |
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| Substituents | - Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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 |
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| Physico-Chemical Properties - Experimental | |
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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 | delta-Patchoulene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004r-1900000000-3bd52bb4ef71fa0562b7 | Spectrum | | Predicted GC-MS | delta-Patchoulene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | 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 | splash10-0a4i-0190000000-df5d1ba4406cedd7f4dd | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5890000000-882d1d0029008bf6ce6b | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uy0-9500000000-5955bcff189f6739e9cf | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-ab9ff036cc5059d3b76f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-e01d36885543911ac103 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-2920000000-020c8d9dd4d0ff20befc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-5690000000-2f5f35209994512bd3ca | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0btd-9720000000-57db3583ec08f594a066 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-9200000000-a947e750ce52e2d834d2 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-858f1eceba4ae0a70e7b | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | HMDB36737 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KFT45-U:KFT46-V |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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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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| 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 | |
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