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Record Information |
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Version | 4.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:39:20 UTC |
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Update Date | 2019-07-23 06:07:25 UTC |
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HMDB ID | HMDB0030837 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Anethole |
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Description | Anethole belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anethole is an extremely weak basic (essentially neutral) compound (based on its pKa). Anethole is a sweet, anise, and balsam tasting compound. Outside of the human body, Anethole is found, on average, in the highest concentration within a few different foods, such as anises, star anises, and fennels and in a lower concentration in peppermints, wild celeries, and corianders. Anethole has also been detected, but not quantified in, several different foods, such as nutmegs, cumins, lemon balms, common thymes, and herbs and spices. This could make anethole a potential biomarker for the consumption of these foods. The cis-stereoisomer of anethole. |
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Structure | |
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Synonyms | Value | Source |
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1-Methoxy-4-[(1Z)-prop-1-en-1-yl]benzene | ChEBI | (e)-1-(4-Methoxyphenyl)propene | HMDB | (e)-1-Methoxy-4-(1-propenyl)benzene | HMDB | (e)-1-P-Methoxyphenylpropene | HMDB | (e)-Anethol | HMDB | (e)-Anethole | HMDB | (e)-P-Propenylanisole | HMDB | 1-(4-Methoxyphenyl)-1(3)-propene | HMDB | 1-(Methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene | HMDB | 1-(P-Methoxyphenyl)-propene | HMDB | 1-Methoxy-4-((1E)-1-propenyl)benzene | HMDB | 1-Methoxy-4-(1-propenyl)-(e)-benzene | HMDB | 1-Methoxy-4-(1-propenyl)benzene, 9ci | HMDB | 1-Methoxy-4-(1E)-1-propen-1-yl-benzene | HMDB | 1-Methoxy-4-(1E)-1-propenyl-benzene | HMDB | 1-Methoxy-4-(propen-1-yl)-benzene | HMDB | 1-Methoxy-4-(propenyl)-benzene | HMDB | 1-Methoxy-4-propenylbenzene | HMDB | 1-Methoxy-4-[(1E)-prop-1-en-1-yl]benzene | HMDB | 4-Methoxy-1-propenylbenzene | HMDB | 4-Methoxypropenylbenzene | HMDB | 4-Propenylanisole | HMDB | Anethole, usan | HMDB | Anise camphor | HMDB | Anisole, P-propenyl-, (e)- (8ci) | HMDB | Anistearoptene | HMDB | e-Anethole | HMDB | FEMA 2086 | HMDB | Isoestragole | HMDB | Methoxy-4-propenylbenzene | HMDB | P-Anethole | HMDB | P-Propenyl-trans-anisole | HMDB | P-Propenylanisole, 8ci | HMDB | P-Propenylphenyl methyl ether | HMDB | trans-1-(4-Methoxyphenyl)-1-propene | HMDB | trans-1-(P-Methoxyphenyl)-1-propene | HMDB | trans-1-(P-Methoxyphenyl)propene | HMDB | trans-1-Methoxy-4-(1-propenyl)benzene | HMDB | trans-1-P-Anisylpropene | HMDB | trans-4-(1-Propenyl)anisole | HMDB | trans-Anethole | HMDB | trans-Anise camphor | HMDB | trans-P-Anethole | HMDB | trans-P-Methoxy-beta-methylstyrene | HMDB | trans-P-Propenylanisole | HMDB |
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Chemical Formula | C10H12O |
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Average Molecular Weight | 148.2017 |
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Monoisotopic Molecular Weight | 148.088815006 |
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IUPAC Name | 1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene |
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Traditional Name | anethole (trans) |
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CAS Registry Number | 4180-23-8 |
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SMILES | COC1=CC=C(\C=C/C)C=C1 |
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InChI Identifier | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- |
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InChI Key | RUVINXPYWBROJD-ARJAWSKDSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Methoxybenzene
- Styrene
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 22.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-2900000000-0665985a70ac9c27eb53 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-436711faeb648ff2a2d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-2900000000-7d9dfbe23492f9be6a29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr6-9600000000-582716ef7e52a802bbc1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-e66c5cd440af8e6d0c88 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-709cb24546c67c386dde | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-3900000000-ecda3d7970e587876f66 | Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB002793 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Anethole |
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METLIN ID | Not Available |
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PubChem Compound | 1549040 |
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PDB ID | Not Available |
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ChEBI ID | 78412 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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General References | - Toth M, Schmera D, Imrei Z: Optimization of a chemical attractant for Epicometis (Tropinota) hirta Poda. Z Naturforsch C. 2004 Mar-Apr;59(3-4):288-92. [PubMed:15241942 ]
- Ishida T, Matsumoto T, Caldwell J, Drake A: Enantioselective biotransformation of aryl-isopropyl, -isopropenyl, and -propenyl groups by the rabbit or by the rat. Enantiomer. 1998;3(2):133-47. [PubMed:9783432 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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