Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:52 UTC |
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Update date | 2019-11-26 03:11:39 UTC |
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Primary ID | FDB015480 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,5,8-Megastigmatrien-7-one |
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Description | beta-Damascenone, also known as damascenone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, beta-damascenone is considered to be an isoprenoid lipid molecule. beta-Damascenone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. beta-Damascenone is a sweet, apple, and apple.rose tasting compound. beta-Damascenone has been detected, but not quantified in, several different foods, such as star fruits, sweet basils, garden tomato (var.), lemon balms, and cauliflowers. This could make beta-damascenone a potential biomarker for the consumption of these foods. |
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CAS Number | 23726-93-4 |
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Structure | |
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Synonyms | Synonym | Source |
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(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one | ChEBI | (e)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one | ChEBI | (e)-beta-Damascenone | ChEBI | beta-(e)-Damascenone | ChEBI | Damascenone | ChEBI | trans-beta-Damascenone | ChEBI | trans-Damascenone | ChEBI | (e)-b-Damascenone | Generator | (e)-Β-damascenone | Generator | b-(e)-Damascenone | Generator | Β-(e)-damascenone | Generator | trans-b-Damascenone | Generator | trans-Β-damascenone | Generator | b-Damascenone | Generator | Β-damascenone | Generator | 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one | HMDB | (2e)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one | ChEBI | (e)-β-damascenone | biospider | (e)-beta -Damascenone | HMDB | (e)-β-damascenone | Generator | β-(e)-damascenone | biospider | β-damascenone | biospider | 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- | biospider | 2,6,6-Trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene | biospider | 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-2-en-4-one | biospider | beta -(e)-Damascenone | HMDB | beta -Damascenone | HMDB | beta-Damascenone | biospider | Damascenone, trans- | biospider | Trans-β-damascenone | biospider | trans-beta -Damascenone | HMDB | trans-β-damascenone | Generator | β-(e)-damascenone | Generator |
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Predicted Properties | |
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Chemical Formula | C13H18O |
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IUPAC name | (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one |
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InChI Identifier | InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ |
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InChI Key | POIARNZEYGURDG-FNORWQNLSA-N |
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Isomeric SMILES | C\C=C\C(=O)C1=C(C)C=CCC1(C)C |
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Average Molecular Weight | 190.286 |
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Monoisotopic Molecular Weight | 190.1357652 |
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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 | |
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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 82.06%; H 9.53%; O 8.41% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp13 116-118° | 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 | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01dm-5900000000-4bcd624fdf9c5e42b887 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-8da6e151fea92abe412a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kg-6900000000-2069d91b82e6511da0ae | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9200000000-6695f41d1b443f4da598 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-3f94da9b260ed91041b8 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-2900000000-7afc8b9366085d67da73 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-007n-4900000000-d38de494cceadf7b6a17 | JSpectraViewer |
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External Links |
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ChemSpider ID | 4517997 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5366074 |
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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 | HMDB36572 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCQ14-A:KCQ14-A |
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EAFUS ID | 3741 |
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Dr. Duke ID | DAMASCENONE|BETA-DAMASCENONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035536 |
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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 | 23726-93-4 |
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GoodScent ID | rw1441071 |
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SuperScent ID | 5366074 |
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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 | |
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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 | Flavor | Citations |
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rose |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| honey |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apple |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| smoky |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| tobacco |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apple.rose |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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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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