| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:11 UTC |
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| Update date | 2019-11-26 03:09:46 UTC |
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| Primary ID | FDB014289 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | alpha-Carissanol |
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| Description | alpha-Carissanol, also known as α-carissanol, 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 alpha-Carissanol. |
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| CAS Number | 99957-09-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H24O3 |
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| IUPAC name | 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one |
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| InChI Identifier | InChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)8-12(16)13(9)17/h10,12,16,18H,5-8H2,1-4H3 |
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| InChI Key | YLPXRNRUEGWUKL-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=C2CC(CCC2(C)CC(O)C1=O)C(C)(C)O |
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| Average Molecular Weight | 252.3493 |
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| Monoisotopic Molecular Weight | 252.172544634 |
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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
- Tertiary alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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| Predicted GC-MS | alpha-Carissanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pbi-3940000000-09445a79b4061975b28b | Spectrum | | Predicted GC-MS | alpha-Carissanol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-8398000000-b7fa731b274bd3130e11 | Spectrum | | Predicted GC-MS | alpha-Carissanol, 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 | splash10-0f79-0290000000-eb3de0d1b1b8e7700255 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0frj-1970000000-74ce4aa991720d248044 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9510000000-057f39d2b57b83ed93c1 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-7d7244485fb428f258ae | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uec-0490000000-9c751e949bec9b5310f4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004u-1950000000-7e3ee1e8cfb2f25664cd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0390000000-a55d4aa474c5cbe6fbb8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kx9-1960000000-ac147cef979470cd54bb | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mo-9300000000-6a5b7100ca51bb102fbe | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-96235d738c6453145a08 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-21cb6390e307a48dd4c8 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0l6r-0390000000-a273756037aab97d1ac2 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 99957 |
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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 | HMDB35597 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JQV14-I:JPG91-Z |
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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 | C00012695 |
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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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