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 17:49:49 UTC |
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Update Date | 2023-02-21 17:22:09 UTC |
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HMDB ID | HMDB0032441 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nona-2,4,6-trienal |
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Description | Nona-2,4,6-trienal, also known as 2,4,6-nonatrienal, 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. Based on a literature review very few articles have been published on Nona-2,4,6-trienal. |
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Structure | InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7- |
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Synonyms | Value | Source |
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2,4,6-Nonatrienal | HMDB | (e,e,Z)-2,4,6-Nonatrienal | HMDB |
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Chemical Formula | C9H12O |
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Average Molecular Weight | 136.191 |
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Monoisotopic Molecular Weight | 136.088815006 |
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IUPAC Name | (2Z,4Z,6Z)-nona-2,4,6-trienal |
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Traditional Name | (2Z,4Z,6Z)-nona-2,4,6-trienal |
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CAS Registry Number | 56269-22-8 |
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SMILES | CC\C=C/C=C\C=C/C=O |
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InChI Identifier | InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7- |
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InChI Key | XHDSWFFUGPJMMN-QMGPHSPGSA-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 | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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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 - Nona-2,4,6-trienal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0573-9600000000-8fea75546993079072ac | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nona-2,4,6-trienal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nona-2,4,6-trienal 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 - Nona-2,4,6-trienal 10V, Positive-QTOF | splash10-000i-0900000000-211d9195cfe9985f3391 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Positive-QTOF | splash10-014r-9400000000-d0b6783b2ccf04c4fc23 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Positive-QTOF | splash10-0zg3-9000000000-9663731fa6a4f2aedbd4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Negative-QTOF | splash10-000i-0900000000-675781c720795726fb80 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Negative-QTOF | splash10-052r-0900000000-8ed80cb6fb94b5321004 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Negative-QTOF | splash10-0006-9300000000-0f163b5623594698ad79 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Negative-QTOF | splash10-000l-3900000000-c27c4c41c1cc100dc43d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Negative-QTOF | splash10-0a4i-5900000000-790f2d2d049d0e24f3b8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Negative-QTOF | splash10-02t9-9000000000-dd8cfc6156b577aff5b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 10V, Positive-QTOF | splash10-00ou-9000000000-f00de0cbc97b8457c37f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 20V, Positive-QTOF | splash10-00or-9000000000-e4879afbdb014e2b6f7c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nona-2,4,6-trienal 40V, Positive-QTOF | splash10-00or-9000000000-84feafb8b1d75f2791d4 | 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 | 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 | FDB009942 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4941250 |
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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 | 6436625 |
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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 | - (). EAFUS: Everything Added to Food in the United States.. .
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