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 17:43:41 UTC |
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Update Date | 2023-02-21 17:20:40 UTC |
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HMDB ID | HMDB0031498 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Z)-3-Hexenal |
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Description | (Z)-3-Hexenal, also known as (3Z)-hexenal, 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, (Z)-3-hexenal is considered to be a fatty aldehyde (Z)-3-Hexenal is an apple, fatty, and fruity tasting compound (Z)-3-Hexenal has been detected, but not quantified in, several different foods, such as lima beans (Phaseolus lunatus), lambsquarters (Chenopodium album), kombus (Saccharina japonica), arrowroots (Maranta arundinacea), and oregon yampahs (Perideridia oregana). This could make (Z)-3-hexenal a potential biomarker for the consumption of these foods (Z)-3-Hexenal is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on (Z)-3-Hexenal. |
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Structure | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3- |
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Synonyms | Value | Source |
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(3Z)-Hexenal | ChEBI | (3Z)-3-Hexenal | HMDB | (Z)-3-Hexen-1-al | HMDB | (Z)-Hex-3-enal | HMDB | 3-(Z)-Hexenal | HMDB | cis-3-Hexenal | HMDB | FEMA 2561 | HMDB | Hex-cis-3-enal | HMDB | (e)-2-Hexanal | MeSH, HMDB | e-2-Hexanal | MeSH, HMDB | Caproic aldehyde | MeSH, HMDB | Capronaldehyde | MeSH, HMDB | Hexanal | MeSH, HMDB | N-Hexanal | MeSH, HMDB | Hexanaldehyde | MeSH, HMDB | 3-Hexenal | MeSH, HMDB | (Z)-3-Hexenal | MeSH |
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Chemical Formula | C6H10O |
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Average Molecular Weight | 98.143 |
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Monoisotopic Molecular Weight | 98.073164942 |
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IUPAC Name | (3Z)-hex-3-enal |
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Traditional Name | cis-3-hexenal |
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CAS Registry Number | 6789-80-6 |
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SMILES | CC\C=C/CC=O |
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InChI Identifier | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3- |
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InChI Key | GXANMBISFKBPEX-ARJAWSKDSA-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
- Alpha-hydrogen 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 | |
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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 | |
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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 IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - (Z)-3-Hexenal EI-B (Non-derivatized) | splash10-0006-9000000000-e5a3c79d27472fedbaa8 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (Z)-3-Hexenal EI-B (Non-derivatized) | splash10-0006-9000000000-e5a3c79d27472fedbaa8 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-Hexenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-9000000000-a8fa37c7f750f98c7771 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-Hexenal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-3fc6eede17f937378355 | 2015-03-01 | Not Available | 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 - (Z)-3-Hexenal 10V, Positive-QTOF | splash10-0002-9000000000-12bdaf9a6b3bd6782457 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 20V, Positive-QTOF | splash10-000t-9000000000-e1aded4ef04348f8bb63 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 40V, Positive-QTOF | splash10-052f-9000000000-11e4baaa95b766b3739f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 10V, Negative-QTOF | splash10-0002-9000000000-8bd3bf55e81213a76b57 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 20V, Negative-QTOF | splash10-0002-9000000000-2db5c1b677eabce1e177 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 40V, Negative-QTOF | splash10-0006-9000000000-2ebc07e0dec1ebb59a70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 10V, Negative-QTOF | splash10-0002-9000000000-21c5ae8d52f2e0f4cd33 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 20V, Negative-QTOF | splash10-004i-9000000000-53c4fe80e1167a9fbd5f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 40V, Negative-QTOF | splash10-00kf-9000000000-4c54504b9fc5e212f689 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 10V, Positive-QTOF | splash10-053r-9000000000-99dbfbe40316bfec0626 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 20V, Positive-QTOF | splash10-0apu-9000000000-ec7e7393a807e4e80023 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Hexenal 40V, Positive-QTOF | splash10-0kdr-9000000000-3a407c8e8a688c2f3722 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | 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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