Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:30 UTC |
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Update date | 2019-11-26 03:10:50 UTC |
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Primary ID | FDB014845 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Damascone |
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Description | alpha-Damascone, also known as α-damascone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. alpha-Damascone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make alpha-damascone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on alpha-Damascone. |
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CAS Number | 116497-11-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C13H20O |
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IUPAC name | (2Z)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one |
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InChI Identifier | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5- |
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InChI Key | CRIGTVCBMUKRSL-ALCCZGGFSA-N |
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Isomeric SMILES | C\C=C/C(=O)C1C(C)=CCCC1(C)C |
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Average Molecular Weight | 192.2973 |
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Monoisotopic Molecular Weight | 192.151415262 |
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Classification |
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Description | Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Enones |
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Alternative Parents | |
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Substituents | - Enone
- Acryloyl-group
- Ketone
- Organic oxide
- Hydrocarbon derivative
- 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 |
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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 | alpha-Damascone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-8900000000-de5102227103ea957976 | Spectrum | Predicted GC-MS | alpha-Damascone, 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 | splash10-0006-0900000000-04be2f60910d24cad3b5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fr6-7900000000-0e7d098980abfe340bf5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9000000000-705ec16a050bcfccc3eb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-b065964df39107b90164 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1900000000-b902a32db3daca76ebea | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0077-4900000000-e0af3da04ab7018af893 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1900000000-f5147216b54fe76ec5ba | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-3900000000-d95933c7ad26959cc85f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ac0-8900000000-8f82cd64eabe8e1b560c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-006x-0900000000-63c828647e466d417804 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-ee0f6fcc2e4d3bd7729e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0603-9600000000-a8de1a026b46e479ebd0 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4941175 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6436548 |
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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 | HMDB36027 |
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CRC / DFC (Dictionary of Food Compounds) ID | JWT00-H:JWT01-I |
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EAFUS ID | 820 |
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Dr. Duke ID | ALPHA-DAMASCONE |
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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 | |
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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 | — 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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