| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 20:30:51 UTC |
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| Update date | 2019-11-26 03:21:56 UTC |
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| Primary ID | FDB030915 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | imidazole acetaldehyde |
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| Description | Imidazole-4-acetaldehyde is a member of the class of compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Imidazole-4-acetaldehyde is soluble (in water) and a very weakly acidic compound (based on its pKa). Imidazole-4-acetaldehyde can be found in a number of food items such as wild celery, alaska wild rhubarb, orange bell pepper, and common beet, which makes imidazole-4-acetaldehyde a potential biomarker for the consumption of these food products. In humans, imidazole-4-acetaldehyde is involved in the histidine metabolism. Imidazole-4-acetaldehyde is also involved in histidinemia, which is a metabolic disorder. |
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| CAS Number | 645-14-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C5H6N2O |
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| IUPAC name | 2-(1H-imidazol-5-yl)acetaldehyde |
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| InChI Identifier | InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) |
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| InChI Key | MQSRGWNVEZRLDK-UHFFFAOYSA-N |
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| Isomeric SMILES | O=CCC1=CN=CN1 |
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| Average Molecular Weight | 110.1139 |
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| Monoisotopic Molecular Weight | 110.048012824 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Imidazoles |
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| Direct Parent | Imidazoles |
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| Alternative Parents | |
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| Substituents | - Heteroaromatic compound
- Imidazole
- Alpha-hydrogen aldehyde
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aldehyde
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Imidazole-4-acetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9100000000-1efd54ea7ec2b730f547 | Spectrum | | Predicted GC-MS | Imidazole-4-acetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-3900000000-36122ec0895589b0d0bb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-9600000000-97998f328d9888613811 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9000000000-b240031657ec8c00b5b7 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-2900000000-80a13fb75d777746ebc0 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a59-7900000000-2474bf70fe2a0a6443be | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-675428a404b9d1b09c69 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-7900000000-c4f61368cc3619bb7773 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9200000000-9e8c3dcfaaa09901cae9 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000x-9000000000-6a5e80237e5580be2b3b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-5900000000-ebd2d5c38315d4194499 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-9000000000-8c7dbf64d5cb9a0b87c9 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-ff96dfd23fb87b7cdc02 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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