| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-26 05:58:49 UTC |
|---|
| Update Date | 2016-11-09 01:21:21 UTC |
|---|
| Accession Number | CHEM035676 |
|---|
| Identification |
|---|
| Common Name | Imidazolone |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 4-Imidazolone | ChEBI | | Imidazol-4-one | ChEBI | | Imidazolone | ChEBI | | 1-Imidazolin-5-one | HMDB | | 1H-Imidazol-5(4H)-one | HMDB | | 2-Imidazolin-4-one | HMDB | | 2-Imidazolin-5-one | HMDB | | 3,5-Dihydro-4H-imidazol-4-one | HMDB |
|
|---|
| Chemical Formula | C3H4N2O |
|---|
| Average Molecular Mass | 84.077 g/mol |
|---|
| Monoisotopic Mass | 84.032 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | 4,5-dihydro-1H-imidazol-5-one |
|---|
| Traditional Name | imidazol-4-one |
|---|
| SMILES | O=C1CN=CN1 |
|---|
| InChI Identifier | InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) |
|---|
| InChI Key | CAAMSDWKXXPUJR-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Amino acids, peptides, and analogues |
|---|
| Direct Parent | Alpha amino acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alpha-amino acid or derivatives
- Imidazolinone
- 2-imidazoline
- Amidine
- Carboxylic acid amidine
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-053r-9000000000-7ff582f667699121f629 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-28b2d5e3cc99fbd25a4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-9000000000-25652bf9b13e264f0969 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-9000000000-e0e48cd98fc83dcb7c6e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-8e9aa8417c6b914b633f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0536-9000000000-60db44f200f4480e1bc4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-6e874223080bb38803fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-8bc4843c7c9291dee353 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001l-9000000000-1310ee34552d9e5ed4e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-50b088c5fcab7da8dd46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-feb82d6fb2fa2e11fe13 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9000000000-4d71c7e554e5ae6a6c00 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-2ba6de6b8bb692e7410a | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0004363 |
|---|
| FooDB ID | FDB023367 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | 7054 |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Imidazoline |
|---|
| Chemspider ID | 490 |
|---|
| ChEBI ID | 28470 |
|---|
| PubChem Compound ID | 504 |
|---|
| Kegg Compound ID | C06195 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | | 1. Zhang X, Frischmann M, Kientsch-Engel R, Steinmann K, Stopper H, Niwa T, Pischetsrieder M: Two immunochemical assays to measure advanced glycation end-products in serum from dialysis patients. Clin Chem Lab Med. 2005;43(5):503-11. | | 2. Ings RM, Gray AJ, Taylor AR, Gordon BH, Breen M, Hiley M, Brownsill R, Marchant N, Richards R, Wallace D, et al.: Disposition, pharmacokinetics, and metabolism of 14C-fotemustine in cancer patients. Eur J Cancer. 1990;26(7):838-42. | | 3. Niwa T: Dialysis-related amyloidosis: pathogenesis focusing on AGE modification. Semin Dial. 2001 Mar-Apr;14(2):123-6. | | 4. Jono T, Kimura T, Takamatsu J, Nagai R, Miyazaki K, Yuzuriha T, Kitamura T, Horiuchi S: Accumulation of imidazolone, pentosidine and N(epsilon)-(carboxymethyl)lysine in hippocampal CA4 pyramidal neurons of aged human brain. Pathol Int. 2002 Sep;52(9):563-71. | | 5. Franke S, Niwa T, Deuther-Conrad W, Sommer M, Hein G, Stein G: Immunochemical detection of imidazolone in uremia and rheumatoid arthritis. Clin Chim Acta. 2000 Oct;300(1-2):29-41. |
|
|---|
