| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:16:56 UTC |
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| Update Date | 2016-11-09 01:18:55 UTC |
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| Accession Number | CHEM029611 |
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| Identification |
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| Common Name | Isoacolamone |
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| Class | Small Molecule |
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| Description | Isoacolamone is found in herbs and spices. Isoacolamone is a constituent of the rhizomes of Acorus calamus (sweet flag) |
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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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| 3-Eudesmen-6-one | HMDB | | 3-Selinen-6-one | HMDB |
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| Chemical Formula | C15H24O |
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| Average Molecular Mass | 220.351 g/mol |
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| Monoisotopic Mass | 220.183 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-one |
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| Traditional Name | 2-isopropyl-4a,8-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one |
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| SMILES | CC(C)C1CCC2(C)CCC=C(C)C2C1=O |
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| InChI Identifier | InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3 |
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| InChI Key | OUIUORSUNABXEN-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
- 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 | splash10-0ab9-2910000000-0ebd0d0cd50690455fdf | 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 | splash10-00di-0290000000-aa8549fde9b790fd1b26 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0100-6930000000-14479c1bba08edb6ad43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9200000000-121be6b4d1ce36aecd8f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-d4b64b3a85ca281ef340 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0290000000-dcc295e8039d6cf07a27 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0h00-3920000000-33dcc3ec78cb5dc51794 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-cece57b79026414afb34 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0970000000-ab369eb495d2e980d168 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0190000000-53d7e16ed5d11842cc89 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-3960000000-fce6dd3a71902c38fd5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9500000000-ed2325f015327acc9c37 | 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 | HMDB0035720 |
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| FooDB ID | FDB014444 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00012802 |
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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 | 35014004 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 572270 |
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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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