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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:44:50 UTC |
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Update Date | 2023-02-21 17:21:11 UTC |
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HMDB ID | HMDB0031685 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Nonadienal |
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Description | (2E,4E)-2,4-Nonadienal is found in animal foods. Flavour and fragrance ingredient. (2E,4E)-2,4-Nonadienal is present in American cranberry, raw asparagus, peas, wheat bread, Russian cheeses, caviar, raw fatty fish, roast beef, boiled mutton, cooked chicken, roasted filberts, roasted peanuts, soybean, mushrooms and tomatoes. It may also be formed by lipid oxidation in foodstuffs such as skimmed milk and edible fats and oils. |
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Structure | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7- |
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Synonyms | Value | Source |
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2,4-Nonadien-1-al | HMDB | FEMA 3212 | HMDB | Nona-2,4-dien-1-al | HMDB | Nona-2,4-dienal | HMDB |
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Chemical Formula | C9H14O |
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Average Molecular Weight | 138.2069 |
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Monoisotopic Molecular Weight | 138.10446507 |
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IUPAC Name | (2Z,4E)-nona-2,4-dienal |
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Traditional Name | (2Z,4E)-nona-2,4-dienal |
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CAS Registry Number | 6750-03-4 |
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SMILES | CCCC\C=C\C=C/C=O |
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InChI Identifier | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7- |
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InChI Key | ZHHYXNZJDGDGPJ-MDAAKZFYSA-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 | Not Available |
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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 | |
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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 - 2,4-Nonadienal GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9100000000-82bb412e58e880ca1ac6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Nonadienal 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 - 2,4-Nonadienal 10V, Positive-QTOF | splash10-000i-2900000000-ae99edf90cc56cf8abbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Positive-QTOF | splash10-00ri-9500000000-781d1b1ac4681efafdb4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Positive-QTOF | splash10-0ktf-9000000000-bab44ffaad1253f9b544 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Negative-QTOF | splash10-000i-0900000000-88e78e925e342b78e4db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Negative-QTOF | splash10-000i-1900000000-c438980ef9c50fd32ea3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Negative-QTOF | splash10-0006-9200000000-85099bcfbb9c9be259b4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Positive-QTOF | splash10-00or-9000000000-07d9334ceed9ec76573c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Positive-QTOF | splash10-0lfu-9000000000-ec1ddcd4c5dfcaeea1e6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Positive-QTOF | splash10-014i-9000000000-f09845f58fa959eccaf7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 10V, Negative-QTOF | splash10-000i-3900000000-19354149df8bc2d1cedc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 20V, Negative-QTOF | splash10-0a4i-3900000000-819b225994cf9addda92 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Nonadienal 40V, Negative-QTOF | splash10-0gb9-9000000000-7cad225296a7378c6ce3 | 2021-09-24 | 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 | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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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 | FDB011673 |
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KNApSAcK ID | C00034756 |
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Chemspider ID | 4933957 |
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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 | 6428555 |
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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 | rw1452601 |
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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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