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 23:53:15 UTC |
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Update Date | 2022-03-07 02:55:49 UTC |
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HMDB ID | HMDB0038563 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal |
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Description | (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal has been detected, but not quantified in, herbs and spices and root vegetables. This could make (Z)-3-(2,4,5-trimethoxyphenyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal. |
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Structure | COC1=CC(OC)=C(OC)C=C1\C=C/C=O InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4- |
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Synonyms | Not Available |
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Chemical Formula | C12H14O4 |
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Average Molecular Weight | 222.2372 |
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Monoisotopic Molecular Weight | 222.089208936 |
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IUPAC Name | (2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal |
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Traditional Name | (2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal |
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CAS Registry Number | 99217-07-9 |
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SMILES | COC1=CC(OC)=C(OC)C=C1\C=C/C=O |
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InChI Identifier | InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4- |
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InChI Key | DNAVOCNYHNNEQI-PLNGDYQASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamaldehydes |
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Sub Class | Not Available |
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Direct Parent | Cinnamaldehydes |
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Alternative Parents | |
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Substituents | - Cinnamaldehyde
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated aldehyde
- Enal
- Ether
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aldehyde
- 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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Not Available | 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 - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-1930000000-d65f841142530961df93 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 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 - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Positive-QTOF | splash10-00di-0290000000-a65c4dfc0b102f2876ea | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Positive-QTOF | splash10-00di-2790000000-f89a3141c0c1a93e80fb | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Positive-QTOF | splash10-08ic-3900000000-fa0a6e320fec83a9943f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Negative-QTOF | splash10-00di-0090000000-8e4c91d3a5628a637103 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Negative-QTOF | splash10-074i-0970000000-df61384ae28725f3d03c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Negative-QTOF | splash10-0a6s-3900000000-4eec42b1e1217c2178f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Positive-QTOF | splash10-00di-0090000000-434847f7ec0085e24b80 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Positive-QTOF | splash10-009t-0930000000-37e1dd0afc027b077bf9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Positive-QTOF | splash10-00pi-2900000000-8c246c21982b32c03c53 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 10V, Negative-QTOF | splash10-00di-0490000000-8d9b5d361a140cc7cbca | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 20V, Negative-QTOF | splash10-004l-0920000000-faebfcc75d5586577ebd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal 40V, Negative-QTOF | splash10-00vi-3910000000-652b8f13c464503414b1 | 2021-09-23 | 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 | FDB017950 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 25028478 |
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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 | 46906714 |
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PDB ID | Not Available |
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ChEBI ID | 174139 |
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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 | rw1869401 |
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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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