Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:52:23 UTC |
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Update Date | 2016-11-09 01:18:48 UTC |
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Accession Number | CHEM029027 |
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Identification |
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Common Name | (5beta,7beta,10beta)-3,11-Eudesmadien-2-one |
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Class | Small Molecule |
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Description | (5beta,7beta,10alpha)-3,11-Eudesmadien-2-one is found in citrus. (5beta,7beta,10alpha)-3,11-Eudesmadien-2-one is a constituent of grapefruit (Citrus paradisi) |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(5b,7b,10b)-3,11-Eudesmadien-2-one | Generator | (5Β,7β,10β)-3,11-eudesmadien-2-one | Generator | [4AS-(4aalpha,6alpha,8aalpha)]-4a,5,6,7,8,8a-hexahydro-4,8a-dimethyl-6-(1-methylethenyl)-2(1H)-naphthalenone | HMDB |
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Chemical Formula | C15H22O |
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Average Molecular Mass | 218.335 g/mol |
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Monoisotopic Mass | 218.167 g/mol |
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CAS Registry Number | 86917-80-8 |
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IUPAC Name | 4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one |
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Traditional Name | 4,8a-dimethyl-6-(prop-1-en-2-yl)-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
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SMILES | CC(=C)C1CCC2(C)CC(=O)C=C(C)C2C1 |
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InChI Identifier | InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3 |
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InChI Key | IVZATFCVCDHOLU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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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 | splash10-0ugr-3920000000-d9d1719c35de58a33590 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0290000000-90016ec1d04788543762 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gdi-3940000000-c17ad5459cbad82558a7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uyi-9500000000-7f357fee5142140129fb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-678e925b53b29c7e26d8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-64293f8cd487c3536b84 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-4950000000-f17ef21ce795d549ecda | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-0960000000-5c911d31407a4d9e7345 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0890000000-a0a6eb8e9184cc01287a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00p3-4920000000-b23aafcd4c0a7fb548d0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016u-9400000000-3ba1d944cc563014bc7f | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0035082 |
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FooDB ID | FDB013707 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00012757 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 491704 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 565648 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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