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 18:16:56 UTC |
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Update Date | 2023-02-21 17:23:22 UTC |
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HMDB ID | HMDB0033544 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (2E,4Z,7Z)-2,4,7-Decatrienal |
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Description | (2E,4Z,7Z)-2,4,7-Decatrienal 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, (2E,4Z,7Z)-2,4,7-decatrienal is considered to be a fatty aldehyde. Based on a literature review very few articles have been published on (2E,4Z,7Z)-2,4,7-Decatrienal. |
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Structure | InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6-,9-8+ |
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Synonyms | Not Available |
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Chemical Formula | C10H14O |
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Average Molecular Weight | 150.2176 |
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Monoisotopic Molecular Weight | 150.10446507 |
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IUPAC Name | (2E,4Z,7Z)-deca-2,4,7-trienal |
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Traditional Name | (2E,4Z,7Z)-deca-2,4,7-trienal |
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CAS Registry Number | 43108-49-2 |
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SMILES | CC\C=C/C\C=C/C=C/C=O |
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InChI Identifier | InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6-,9-8+ |
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InChI Key | KEXCNWISTVJVBV-OORNVTMFSA-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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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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 | 164.6 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(2E,4Z,7Z)-2,4,7-Decatrienal | CC\C=C/C\C=C/C=C/C=O | 1901.3 | Standard polar | 33892256 | (2E,4Z,7Z)-2,4,7-Decatrienal | CC\C=C/C\C=C/C=C/C=O | 1273.2 | Standard non polar | 33892256 | (2E,4Z,7Z)-2,4,7-Decatrienal | CC\C=C/C\C=C/C=C/C=O | 1322.7 | Semi standard non polar | 33892256 |
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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 - (2E,4Z,7Z)-2,4,7-Decatrienal GC-MS (Non-derivatized) - 70eV, Positive | splash10-05o3-9400000000-1214bbe196a08a02f72f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 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 - (2E,4Z,7Z)-2,4,7-Decatrienal 10V, Positive-QTOF | splash10-0udi-1900000000-5d46951d73e42b9bec32 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 20V, Positive-QTOF | splash10-0ue9-9600000000-b4270c90240ec90acefe | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 40V, Positive-QTOF | splash10-1003-9000000000-53c9d86ee54262be3880 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 10V, Negative-QTOF | splash10-0002-0900000000-f3fb15b3e182c8660c9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 20V, Negative-QTOF | splash10-0002-1900000000-770a79b044cfdb440592 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 40V, Negative-QTOF | splash10-0006-9400000000-8e62ada93ae519a2fc4f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 10V, Positive-QTOF | splash10-05r0-9100000000-3b1dd737b1de16d4a0db | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 20V, Positive-QTOF | splash10-016r-9000000000-dc6e2aa9a4e6c689994f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 40V, Positive-QTOF | splash10-00ou-9000000000-a08e10030b8187813790 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 10V, Negative-QTOF | splash10-0002-0900000000-b09aad03028069ac463b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 20V, Negative-QTOF | splash10-01b9-5900000000-2b8ce95d1aab7096ae17 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2E,4Z,7Z)-2,4,7-Decatrienal 40V, Negative-QTOF | splash10-014i-9000000000-94e838229ace987ea824 | 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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