Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:11 UTC |
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Update date | 2024-11-29 22:27:00 UTC |
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Primary ID | FDB012461 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1H-Imidazole-4(5)-propanoic acid |
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Description | Imidazolepropionic acid, also known as 4-imidazolylpropionate or deaminohistidine, belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Imidazolepropionic acid exists in all living organisms, ranging from bacteria to humans. Imidazolepropionic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make imidazolepropionic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Imidazolepropionic acid. |
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CAS Number | 1074-59-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H8N2O2 |
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IUPAC name | 3-(1H-imidazol-5-yl)propanoic acid |
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InChI Identifier | InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10) |
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InChI Key | ZCKYOWGFRHAZIQ-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)CCC1=CN=CN1 |
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Average Molecular Weight | 140.1399 |
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Monoisotopic Molecular Weight | 140.05857751 |
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Classification |
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Description | Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. |
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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 | Imidazolyl carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Imidazolyl carboxylic acid derivative
- Heteroaromatic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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Physiological effect | Health effect: |
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Disposition | Biological location: 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 | 1H-Imidazole-4(5)-propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000y-9200000000-8af7c94edf62d10d7905 | Spectrum | Predicted GC-MS | 1H-Imidazole-4(5)-propanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dj-9200000000-466ffc1c8385b5811677 | Spectrum | Predicted GC-MS | 1H-Imidazole-4(5)-propanoic acid, 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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MS/MS | LC-MS/MS Spectrum - CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 20V, Positive | splash10-0006-0900000000-593be5cf10aba06261f0 | 2019-03-07 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006x-1900000000-f813e755bd0c33989b99 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006t-9700000000-fc60958d4ee5d49335ca | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9000000000-c8f93079184c6ee4b5d8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-2900000000-684a7e6823977a73c2b4 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000j-6900000000-3f4fc2398941bf5c7395 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mo-9100000000-49b8e29531a2099a80ce | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000b-9400000000-f2cb4a7574ec2ba4ce92 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-9100000000-8e37d715ddc9ef376bf7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-2ee2f80749be6e61f757 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-5900000000-bb071711eca6657a6d91 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9100000000-4bbf16992517da7c64f6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9000000000-fe8160b6c4b3de352e44 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 63798 |
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ChEMBL ID | CHEMBL84253 |
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KEGG Compound ID | C20522 |
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Pubchem Compound ID | 70630 |
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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 | HMDB02271 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHB49-T:HHB49-T |
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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 | |
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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 | show |
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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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