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 17:45:02 UTC |
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Update Date | 2022-03-07 02:53:05 UTC |
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HMDB ID | HMDB0031722 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4,5-Trimethoxyphenyl acetate |
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Description | 3,4,5-Trimethoxyphenyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on 3,4,5-Trimethoxyphenyl acetate. |
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Structure | COC1=CC(OC(C)=O)=CC(OC)=C1OC InChI=1S/C11H14O5/c1-7(12)16-8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3 |
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Synonyms | Value | Source |
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3,4,5-Trimethoxyphenyl acetic acid | Generator |
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Chemical Formula | C11H14O5 |
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Average Molecular Weight | 226.2259 |
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Monoisotopic Molecular Weight | 226.084123558 |
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IUPAC Name | 3,4,5-trimethoxyphenyl acetate |
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Traditional Name | 3,4,5-trimethoxyphenyl acetate |
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CAS Registry Number | 17742-46-0 |
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SMILES | COC1=CC(OC(C)=O)=CC(OC)=C1OC |
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InChI Identifier | InChI=1S/C11H14O5/c1-7(12)16-8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3 |
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InChI Key | ASPRESJSDRJZBN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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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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 - 3,4,5-Trimethoxyphenyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-3910000000-bc1f9b20b5c70815b49d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 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 - 3,4,5-Trimethoxyphenyl acetate 10V, Positive-QTOF | splash10-004i-0490000000-0f8ac7d5e9b49c4397ad | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Positive-QTOF | splash10-002r-0950000000-3df5de130bcb9bf97801 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Positive-QTOF | splash10-014i-3900000000-c6dc045bf4138ddefd70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 10V, Negative-QTOF | splash10-004i-1590000000-7816b7e93751a17fba97 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Negative-QTOF | splash10-00pi-1930000000-f079376198ad8a848a7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Negative-QTOF | splash10-014j-7900000000-0323be2b1a707398e083 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 10V, Positive-QTOF | splash10-004i-0290000000-9303250339188928cce8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Positive-QTOF | splash10-000i-0900000000-6a01211832107a608654 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Positive-QTOF | splash10-00o9-7900000000-a088ec503bd95e415d49 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 10V, Negative-QTOF | splash10-001i-0930000000-a15ddaec114976562e25 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Negative-QTOF | splash10-001i-1900000000-86bd29c326fd6856b511 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Negative-QTOF | splash10-066u-7900000000-f9bfb0b28cf7e1fa3f25 | 2021-09-24 | Wishart 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 | FDB008385 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 243126 |
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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 | 276280 |
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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 | rw1827601 |
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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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