Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:07 UTC |
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Update date | 2019-11-26 03:01:06 UTC |
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Primary ID | FDB006367 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Elemol |
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Description | Alpha-elemol, also known as α-elemol or elemol, (1r-(1alpha,3beta,4beta))-isomer, is a member of the class of compounds known as elemane sesquiterpenoids. Elemane sesquiterpenoids are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Alpha-elemol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-elemol is a sweet, green, and woody tasting compound and can be found in a number of food items such as hyssop, pepper (spice), wild celery, and coriander, which makes alpha-elemol a potential biomarker for the consumption of these food products. |
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CAS Number | 639-99-6 |
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Structure | |
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Synonyms | Synonym | Source |
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(1R,3S,4S)-4-Ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanol | ChEBI | (1S,2S,4R)-(-)-alpha,alpha-Dimethyl-1-vinyl-O-menth-8-ene-4-methanol | ChEBI | 1R,1alpha,3alpha,4beta-4-Ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanol | ChEBI | (1R,3S,4S)-4-Ethenyl-a,a,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanol | Generator | (1R,3S,4S)-4-Ethenyl-α,α,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanol | Generator | (1S,2S,4R)-(-)-a,a-Dimethyl-1-vinyl-O-menth-8-ene-4-methanol | Generator | (1S,2S,4R)-(-)-Α,α-dimethyl-1-vinyl-O-menth-8-ene-4-methanol | Generator | 1R,1a,3a,4b-4-Ethenyl-a,a,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanol | Generator | 1R,1Α,3α,4β-4-ethenyl-α,α,4-trimethyl-3-(1-methylethenyl)cyclohexanemethanol | Generator | Elemol, (1R-(1alpha,3beta,4beta))-isomer | MeSH | a-Elemol | Generator | Α-elemol | Generator | (-)-Elemol | manual | Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)- | manual | Elemol (6CI) | manual | o-Menth-8-ene-4-methanol, alpha,alpha-dimethyl-1-vinyl-, (1S,2S,4R)-(-)- (8CI) | manual |
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Predicted Properties | |
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Chemical Formula | C15H26O |
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IUPAC name | 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol |
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InChI Identifier | InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1 |
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InChI Key | GFJIQNADMLPFOW-VNHYZAJKSA-N |
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Isomeric SMILES | CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O |
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Average Molecular Weight | 222.3663 |
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Monoisotopic Molecular Weight | 222.198365454 |
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Classification |
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Description | Belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. |
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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 | Elemane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Elemane sesquiterpenoid
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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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 | splash10-0ab9-0490000000-d684695863ad956804a3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0609-3930000000-80b75401721ff7ce72e0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9400000000-f2523946bd0ccd8a5b6d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-799453d5f63782fece83 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-0490000000-b94b97f3a3b6cc2d5c17 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0c0a-1930000000-16780287253665634ec3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00b9-0920000000-0810002830d565bf460a | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fj0-3900000000-8284c37ffa4dd9fbc1bc | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9300000000-e6ab14ffea62013f1db2 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1090000000-9a8a9099fae1bf334d66 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0950000000-2175629a8f2982034290 | 2021-10-21 | 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 | 92138 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | ALPHA-ELEMOL|ELEMOL |
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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 | 639-99-6 |
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GoodScent ID | rw1021701 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti acetylcholinesterase | 38462 | An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid. | DUKE | anti ulcer | 49201 | One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract. | DUKE |
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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 | Flavor | Citations |
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green |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| wood |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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