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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 20:00:54 UTC |
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Update Date | 2023-02-21 17:24:35 UTC |
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HMDB ID | HMDB0035071 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Verimol I |
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Description | Verimol I belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Verimol I has been detected, but not quantified in, fruits. This could make verimol I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol I. |
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Structure | COC1=CC=C(\C=C\COC(C)=O)C=C1 InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+ |
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Synonyms | Value | Source |
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(2E)-3-(4-Methoxyphenyl)prop-2-en-1-yl acetic acid | HMDB |
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Chemical Formula | C12H14O3 |
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Average Molecular Weight | 206.2378 |
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Monoisotopic Molecular Weight | 206.094294314 |
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IUPAC Name | (2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate |
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Traditional Name | (2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate |
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CAS Registry Number | 53484-54-1 |
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SMILES | COC1=CC=C(\C=C\COC(C)=O)C=C1 |
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InChI Identifier | InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+ |
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InChI Key | XQNPFRPIWBMLRN-ONEGZZNKSA-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
- Anisole
- Methoxybenzene
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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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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 - Verimol I GC-MS (Non-derivatized) - 70eV, Positive | splash10-0007-6900000000-0a8203352d7b828b6e54 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Verimol I 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 - Verimol I 10V, Positive-QTOF | splash10-0a4j-2790000000-99fb7ec042f3d86b0b88 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 20V, Positive-QTOF | splash10-0002-1900000000-4babf1e0c0c92eba8f7a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 40V, Positive-QTOF | splash10-000y-6900000000-d35aed528c1ea53bd7ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 10V, Negative-QTOF | splash10-0a4i-6490000000-5a25f80aa21f0b93c253 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 20V, Negative-QTOF | splash10-0a4i-9210000000-85c8732ad0d3a10773f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 40V, Negative-QTOF | splash10-0a4i-9300000000-3189b72ff1d76e5720e8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 10V, Negative-QTOF | splash10-0a4j-9600000000-f0fab6b809eb159162ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 20V, Negative-QTOF | splash10-0a4i-9100000000-77a85b0a91dac75d1dc3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 40V, Negative-QTOF | splash10-066r-9800000000-828f935bf93bf795d9ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 10V, Positive-QTOF | splash10-0592-0930000000-3f7cb87c54a4b3cde47e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 20V, Positive-QTOF | splash10-006t-1900000000-8aa4bc0cc7255e0d2a46 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Verimol I 40V, Positive-QTOF | splash10-014l-4900000000-1081070680612f02c466 | 2021-09-22 | 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]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | FDB013695 |
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KNApSAcK ID | C00058130 |
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Chemspider ID | 9107874 |
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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 | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 10932638 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | Not Available |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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