Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2014-10-08 15:56:43 UTC |
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Update Date | 2023-02-21 17:30:33 UTC |
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HMDB ID | HMDB0061891 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E,Z)-2,4-Heptadienal |
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Description | (E,Z)-2,4-Heptadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (e,Z)-2,4-heptadienal is considered to be a fatty aldehyde lipid molecule (E,Z)-2,4-Heptadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E,Z)-2,4-Heptadienal is a cinnamon and hazelnut tasting compound. Outside of the human body, (E,Z)-2,4-Heptadienal is found, on average, in the highest concentration within kohlrabis (E,Z)-2,4-Heptadienal has also been detected, but not quantified in, cauliflowers. This could make (e,Z)-2,4-heptadienal a potential biomarker for the consumption of these foods. |
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Structure | InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+ |
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Synonyms | Not Available |
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Chemical Formula | C7H10O |
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Average Molecular Weight | 110.1537 |
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Monoisotopic Molecular Weight | 110.073164942 |
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IUPAC Name | (2E,4Z)-hepta-2,4-dienal |
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Traditional Name | (2E,4Z)-hepta-2,4-dienal |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C/C=C/C=O |
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InChI Identifier | InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+ |
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InChI Key | SATICYYAWWYRAM-DNVGVPOPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Medium-chain aldehydes |
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Alternative Parents | |
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Substituents | - Medium-chain aldehyde
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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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 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 - (E,Z)-2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, Positive | splash10-01q9-9100000000-eb4cec0af338e903fc1a | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal 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,Z)-2,4-Heptadienal 10V, Positive-QTOF | splash10-03di-4900000000-d1a27f31573ce40d6992 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Positive-QTOF | splash10-03dl-9400000000-eaf8a25f88b0b5684689 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Positive-QTOF | splash10-0k9l-9000000000-2d0be3d4faddff459799 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Negative-QTOF | splash10-0a4i-1900000000-0e23cdfef64a8cf7762d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Negative-QTOF | splash10-0a59-9700000000-f2222edc4bd393d9c0a2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Negative-QTOF | splash10-0006-9000000000-9c9f825cc30b795f4d5c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Negative-QTOF | splash10-0a4i-5900000000-3dab2ca0ccf373dc544a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Negative-QTOF | splash10-0006-9100000000-e2fcd396ac075f9f7bc5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Negative-QTOF | splash10-014i-9000000000-4f071783d3a7fc923c1b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Positive-QTOF | splash10-07bf-9000000000-d247671af5c3eecb76fe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Positive-QTOF | splash10-016u-9000000000-9049bad088e3ba602bf4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Positive-QTOF | splash10-0v00-9000000000-c1dd747e55f870cbdecb | 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 | Not Available |
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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 | FDB008347 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 9962948 |
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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 | 11788274 |
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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 | Not Available |
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