Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 20:53:17 UTC |
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Update Date | 2021-09-26 22:50:48 UTC |
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HMDB ID | HMDB0243640 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one |
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Description | 3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Based on a literature review very few articles have been published on 3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC=C(C=C1)C(=O)C=CC1=C(OC)C(OC)=CC=C1 InChI=1S/C18H18O4/c1-20-15-10-7-13(8-11-15)16(19)12-9-14-5-4-6-17(21-2)18(14)22-3/h4-12H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H18O4 |
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Average Molecular Weight | 298.338 |
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Monoisotopic Molecular Weight | 298.12050906 |
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IUPAC Name | 3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one |
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Traditional Name | 3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=O)C=CC1=C(OC)C(OC)=CC=C1 |
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InChI Identifier | InChI=1S/C18H18O4/c1-20-15-10-7-13(8-11-15)16(19)12-9-14-5-4-6-17(21-2)18(14)22-3/h4-12H,1-3H3 |
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InChI Key | IECVLMVZGCYCSZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | Retrochalcones |
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Alternative Parents | |
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Substituents | - Retrochalcone
- Dimethoxybenzene
- O-dimethoxybenzene
- Anisole
- Benzoyl
- Phenol ether
- Styrene
- Phenoxy compound
- Aryl ketone
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Enone
- Ketone
- Ether
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 171.133 | 30932474 | DeepCCS | [M-H]- | 168.775 | 30932474 | DeepCCS | [M-2H]- | 202.178 | 30932474 | DeepCCS | [M+Na]+ | 177.405 | 30932474 |
Predicted 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 - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-001r-0690000000-67208f03048787995e42 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 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 - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 10V, Positive-QTOF | splash10-0002-0290000000-272be286ceeea405ada8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 20V, Positive-QTOF | splash10-000m-0930000000-45e2c0994543ec3bab6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 40V, Positive-QTOF | splash10-000i-2900000000-04c867efbddaecd68990 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 10V, Negative-QTOF | splash10-0002-0090000000-64a27298328987e79498 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 20V, Negative-QTOF | splash10-00kr-0290000000-c5e82e309de0e294f362 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-3-(2,3-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 40V, Negative-QTOF | splash10-0udu-2490000000-6ae44078320606946b70 | 2021-10-12 | Wishart Lab | View Spectrum |
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