Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:12 UTC |
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Update date | 2019-11-26 03:12:39 UTC |
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Primary ID | FDB016044 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (+)-4,11-Eudesmadien-3-one |
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Description | (+)-4,11-Eudesmadien-3-one belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on (+)-4,11-Eudesmadien-3-one. |
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CAS Number | 473-08-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H22O |
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IUPAC name | 1,4a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one |
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InChI Identifier | InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3 |
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InChI Key | KUFXJZXMWHNCEH-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=C)C1CCC2(C)CCC(=O)C(C)=C2C1 |
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Average Molecular Weight | 218.3346 |
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Monoisotopic Molecular Weight | 218.167065326 |
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Classification |
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Description | Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Cyclohexenone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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: 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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GC-MS | (+)-4,11-Eudesmadien-3-one, non-derivatized, GC-MS Spectrum | splash10-0006-7910000000-df760ddca07d59ed812c | Spectrum | GC-MS | (+)-4,11-Eudesmadien-3-one, non-derivatized, GC-MS Spectrum | splash10-0006-7910000000-df760ddca07d59ed812c | Spectrum | Predicted GC-MS | (+)-4,11-Eudesmadien-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udu-1910000000-187a975af82ec4d7f588 | Spectrum | Predicted GC-MS | (+)-4,11-Eudesmadien-3-one, 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 | splash10-014i-0390000000-1c7b5876e297c2ba58b1 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0i29-2930000000-14df3115b7817b42780b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9700000000-29ed054963831bb24f02 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-a146fe81fc0bf2cb8ef6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-2213f64588ca34fc9160 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-2940000000-890ebe75f693b7df7251 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0980000000-ef0671ce0f33e777c3a9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-2920000000-8cb8c335175fdafdf9da | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9300000000-9eab3be47eb1086d6918 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0890000000-f634f2c34cc81095a09d | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 240707 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 273568 |
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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 | HMDB37061 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCW36-M:KMF97-Q |
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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 | C00012759 |
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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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