Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:12:56 UTC |
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Update date | 2015-07-21 06:57:10 UTC |
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Primary ID | FDB022371 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Imidazolone-5-propionic acid |
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Description | 4-Imidazolone-5-propionic acid, also known as 4-imidazolone-5-propanoate, 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. 4-Imidazolone-5-propionic acid is a strong basic compound (based on its pKa). 4-Imidazolone-5-propionic acid exists in all living organisms, ranging from bacteria to humans. |
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CAS Number | 17340-16-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H8N2O3 |
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IUPAC name | 3-(5-oxo-4,5-dihydro-1H-imidazol-4-yl)propanoic acid |
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InChI Identifier | InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11) |
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InChI Key | HEXMLHKQVUFYME-UHFFFAOYSA-N |
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Isomeric SMILES | OC(=O)CCC1N=CNC1=O |
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Average Molecular Weight | 156.1393 |
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Monoisotopic Molecular Weight | 156.053492132 |
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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
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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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 | 4-Imidazolone-5-propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03ec-9500000000-a11c5ca5f02078a53fc7 | Spectrum | Predicted GC-MS | 4-Imidazolone-5-propionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-8920000000-fed80cbe61ee26d1486a | Spectrum | Predicted GC-MS | 4-Imidazolone-5-propionic 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-36ccc12772d3e7b3bc01 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-0900000000-8c7ad9614b1acbee7f96 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9000000000-0561b28120ae734b99cf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-d24b3a3769f74c7e1858 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4u-8900000000-98a3f029124c94f1e6b1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-c75d14d5396894fff6f5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-c39bbd8fcbd13dc72dd1 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08gl-8900000000-9ecbb63abc1319562a12 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9000000000-50c3ee9255335f634b30 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bt9-0900000000-75e80efea901b323015e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6900000000-a2d551ead7379a1c56b7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-d2613558e32279e944b3 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 125 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C03680 |
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Pubchem Compound ID | 128 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 27384 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB01014 |
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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 | 42318 |
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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 | 4-imidazolone-5-propionic acid |
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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 | 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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