| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:02 UTC |
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| Update date | 2019-11-26 03:12:11 UTC |
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| Primary ID | FDB015767 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Dehydrovomifoliol |
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| Description | Dehydrovomifoliol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Dehydrovomifoliol. |
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| CAS Number | 15764-81-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C13H18O3 |
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| IUPAC name | 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one |
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| InChI Identifier | InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ |
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| InChI Key | JJRYPZMXNLLZFH-AATRIKPKSA-N |
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| Isomeric SMILES | CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C |
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| Average Molecular Weight | 222.2802 |
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| Monoisotopic Molecular Weight | 222.125594442 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Megastigmane sesquiterpenoid
- Cyclofarsesane sesquiterpenoid
- Ionone derivative
- Cyclohexenone
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Ketone
- Cyclic ketone
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- 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: Biological location: Source: |
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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 | Dehydrovomifoliol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0gei-9710000000-71dac861fd9b65e2d18c | Spectrum | | Predicted GC-MS | Dehydrovomifoliol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fb9-8190000000-ff7f8fb97adf44d08e88 | Spectrum | | Predicted GC-MS | Dehydrovomifoliol, 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 | splash10-0ab9-1390000000-4e60e0949700e5a7866c | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-6960000000-13f3c7a12fb342f032ba | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4u-9400000000-e6f96a4aba3f87be5d0f | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1290000000-532cf596c2cdb0015193 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-3590000000-de4cf83db1750d791a7a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zg0-9720000000-35064bd3d2f1d6e41fb0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0690000000-6bd57ffcd2aa5ffca0ca | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-f4626d35adcb87052b67 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-2930000000-0fe242cb038d9fc55cf1 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0490000000-04e09a17500bf5e22c21 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4u-8940000000-0a2f05b6a7456fd9b0e6 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-692a72f493ddf04fe18f | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4444261 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C04223 |
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| Pubchem Compound ID | 5280662 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 4372 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB36819 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JFD65-N:KHN17-X |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | DEHYDROVOMIFOLIOL |
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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 | — 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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