Record Information |
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Version | 5.0 |
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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 | 2023-02-21 17:19:42 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 a sweet, anise, and balsam tasting compound. Anethole is found, on average, in the highest concentration within a few different foods, such as anises (Pimpinella anisum), star anises (Illicium verum), and fennels (Foeniculum vulgare) and in a lower concentration in sweet marjorams (Origanum majorana), sweet basils (Ocimum basilicum), and peppermints (Mentha X piperita). Anethole has also been detected, but not quantified in, several different foods, such as sweet bays (Laurus nobilis), gingers (Zingiber officinale), lemon balms (Melissa officinalis), ceylon cinnamons (Cinnamomum verum), and herbs and spices. This could make anethole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Anethole. |
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Structure | 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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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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Anethole GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-2900000000-0665985a70ac9c27eb53 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anethole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 10V, Positive-QTOF | splash10-0002-0900000000-436711faeb648ff2a2d5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 20V, Positive-QTOF | splash10-0002-2900000000-7d9dfbe23492f9be6a29 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 40V, Positive-QTOF | splash10-0fr6-9600000000-582716ef7e52a802bbc1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 10V, Negative-QTOF | splash10-0002-0900000000-e66c5cd440af8e6d0c88 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 20V, Negative-QTOF | splash10-0002-0900000000-709cb24546c67c386dde | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 40V, Negative-QTOF | splash10-001i-3900000000-ecda3d7970e587876f66 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 10V, Negative-QTOF | splash10-0002-0900000000-c2f74e33d816bec66aa0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 20V, Negative-QTOF | splash10-0002-0900000000-5aa2093882ee9ccdc886 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 40V, Negative-QTOF | splash10-053r-3900000000-03b30da0f9adb9d580ff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 10V, Positive-QTOF | splash10-00di-0900000000-d856cd34f2f6f83def66 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 20V, Positive-QTOF | splash10-00dj-2900000000-b32a050861e7a927efa5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anethole 40V, Positive-QTOF | splash10-004i-9100000000-e059cbeab65dc16bd3b4 | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View 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 | C00002713 |
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Chemspider ID | 1266027 |
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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 | Not Available |
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Good Scents ID | rw1501611 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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