Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 20:49:42 UTC |
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Update Date | 2021-09-26 22:50:42 UTC |
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HMDB ID | HMDB0243577 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,4-Heptadienal |
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Description | This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-heptadienal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Heptadienal is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C7H10O |
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Average Molecular Weight | 110.156 |
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Monoisotopic Molecular Weight | 110.073164942 |
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IUPAC Name | hepta-2,4-dienal |
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Traditional Name | 2,4-heptadienal |
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CAS Registry Number | Not Available |
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SMILES | CCC=CC=CC=O |
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InChI Identifier | InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3 |
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InChI Key | SATICYYAWWYRAM-UHFFFAOYSA-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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Not Available | 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 - 2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, Positive | splash10-01q9-9100000000-eb4cec0af338e903fc1a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 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 - 2,4-Heptadienal 10V, Positive-QTOF | splash10-03di-4900000000-d1a27f31573ce40d6992 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 20V, Positive-QTOF | splash10-03dl-9400000000-eaf8a25f88b0b5684689 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 40V, Positive-QTOF | splash10-0k9l-9000000000-2d0be3d4faddff459799 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 10V, Negative-QTOF | splash10-0a4i-1900000000-0e23cdfef64a8cf7762d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 20V, Negative-QTOF | splash10-0a59-9700000000-f2222edc4bd393d9c0a2 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 40V, Negative-QTOF | splash10-0006-9000000000-9c9f825cc30b795f4d5c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 10V, Positive-QTOF | splash10-07bf-9000000000-d247671af5c3eecb76fe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 20V, Positive-QTOF | splash10-016u-9000000000-9049bad088e3ba602bf4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 40V, Positive-QTOF | splash10-0v00-9000000000-c1dd747e55f870cbdecb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 10V, Negative-QTOF | splash10-0a4i-5900000000-3dab2ca0ccf373dc544a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 20V, Negative-QTOF | splash10-0006-9100000000-e2fcd396ac075f9f7bc5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Heptadienal 40V, Negative-QTOF | splash10-014i-9000000000-4f071783d3a7fc923c1b | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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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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Blood | Detected but not Quantified | Not Quantified | Not Specified | 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 | FDB029654 |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | 20307 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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