Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:33:10 UTC |
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Update Date | 2023-02-21 17:19:20 UTC |
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HMDB ID | HMDB0029872 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | gamma-Asarone |
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Description | gamma-Asarone, also known as g-asarone or isoasarone, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on gamma-Asarone. |
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Structure | COC1=CC(OC)=C(OC)C=C1CC=C InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 |
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Synonyms | Value | Source |
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g-Asarone | Generator | Γ-asarone | Generator | 1,2,4-Trimethoxy-5-(2-propenyl)-benzene | HMDB | 1-Allyl-2,4,5-trimethoxybenzene | HMDB | 2,4,5-Trimethoxyallylbenzene | HMDB | Euasarone | HMDB | Isoasarone | HMDB | Sekishon | HMDB | (e)-Asarone | HMDB | 2,4,5-Trimethoxypropen-1-ylbenzene | HMDB | alpha-Asarone | HMDB | Asarone | HMDB | beta-Asarone | HMDB | cis-beta-Asarone | HMDB | Asarone, (e)-isomer | HMDB | cis-Isoelemicin | HMDB | (Z)-Asarone | HMDB | Asarone, (Z)-isomer | HMDB | cis-Isoasarone | HMDB | trans-Asarone | HMDB | gamma-Asarone | KEGG |
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Chemical Formula | C12H16O3 |
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Average Molecular Weight | 208.2536 |
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Monoisotopic Molecular Weight | 208.109944378 |
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IUPAC Name | 1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene |
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Traditional Name | 1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene |
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CAS Registry Number | 5353-15-1 |
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SMILES | COC1=CC(OC)=C(OC)C=C1CC=C |
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InChI Identifier | InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 |
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InChI Key | AUNAUZZQBAIQFJ-UHFFFAOYSA-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
- 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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - gamma-Asarone GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-1900000000-4649f33292c90ff759e9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - gamma-Asarone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - gamma-Asarone 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 - gamma-Asarone 10V, Positive-QTOF | splash10-0a4i-0290000000-6cf3105b3701707e31ca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Positive-QTOF | splash10-0a4l-3970000000-b406b55ae2fd9f8115ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Positive-QTOF | splash10-01ox-5900000000-c94fa7446dfec47971fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 10V, Negative-QTOF | splash10-0a4i-0090000000-92e05c63e4d5d2bb0ad2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Negative-QTOF | splash10-0a4m-0930000000-02f7c263c6df8bfa6393 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Negative-QTOF | splash10-0bt9-3900000000-b9935bae41ab766f846b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 10V, Positive-QTOF | splash10-0a4i-0090000000-48e778bb33693fbfbece | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Positive-QTOF | splash10-0a4i-0390000000-78c563a7e431bf609152 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Positive-QTOF | splash10-014i-8900000000-71c379564b68649ad6c0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 10V, Negative-QTOF | splash10-0a4i-0090000000-65fdf834be31e8e78310 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Negative-QTOF | splash10-0a4i-0970000000-62d17e234a9d063c72f1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Negative-QTOF | splash10-0bt9-9810000000-11edd9211ea1e5923104 | 2021-09-24 | 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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