| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:10:55 UTC |
|---|
| Update date | 2019-11-26 03:09:06 UTC |
|---|
| Primary ID | FDB013823 |
|---|
| Secondary Accession Numbers | |
|---|
| Chemical Information |
|---|
| FooDB Name | xi-8,9-Dehydrotheaspirone |
|---|
| Description | xi-8,9-Dehydrotheaspirone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. xi-8,9-Dehydrotheaspirone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, citrus, and fruits. This could make XI-8,9-dehydrotheaspirone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-8,9-Dehydrotheaspirone. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C13H18O2 |
|---|
| IUPAC name | 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one |
|---|
| InChI Identifier | InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 |
|---|
| InChI Key | PYBOFDINXIGETR-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC1=CCC2(O1)C(C)=CC(=O)CC2(C)C |
|---|
| Average Molecular Weight | 206.2808 |
|---|
| Monoisotopic Molecular Weight | 206.13067982 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbonyl compounds |
|---|
| Direct Parent | Cyclohexenones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Cyclohexenone
- Dihydrofuran
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Biological location: Source: |
|---|
| Role | Biological role: Industrial application: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | xi-8,9-Dehydrotheaspirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxu-9500000000-99cf27b1d8dcba2df180 | Spectrum | | Predicted GC-MS | xi-8,9-Dehydrotheaspirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | xi-8,9-Dehydrotheaspirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2590000000-900eac994c5a4228d6ca | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0540-9710000000-05e89b0751c82e1921f5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-a3c7cc19c48ac683419c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1190000000-bb8c0b704a2f3d0564d4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1290000000-2c584b98ca9d45924232 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fer-8900000000-8c83c3cbb66ba43ccf84 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-3960000000-ce7e3ce1e84f4cbf3041 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0081-4900000000-6f20bf82827329edf683 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aou-9400000000-1c661fabd402e2261cde | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-5535f56d1e770e37902d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0940000000-cbe74bb15cdb5dc1291c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00r7-9510000000-b86befbc6493e434f6c5 | 2021-09-22 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | JHO77-J:JHP19-Y |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
