| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 00:29:18 UTC |
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| Update Date | 2016-11-09 01:22:19 UTC |
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| Accession Number | CHEM040728 |
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| Identification |
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| Common Name | Imidazole acetol-phosphate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3-(Imidazol-4-yl)-2-oxopropyl phosphate | ChEBI | | Imidazole-acetol phosphate | ChEBI | | 3-(Imidazol-4-yl)-2-oxopropyl phosphoric acid | Generator | | Imidazole-acetol phosphoric acid | Generator | | Imidazole acetol-phosphoric acid | Generator | | 1-(1H-Imidazol-4-yl)-3-(phosphonooxy)-2-propanone | HMDB | | 3-(1H-Imidazol-4-yl)-2-oxopropyl dihydrogen phosphate | HMDB | | 3-(Imidazol-4-yl)-2-oxopropyl dihydrogen phosphate | HMDB | | Imidazole acetol phosphate | HMDB | | Imidazole acetol-P | HMDB | | 1-(1H-Imidazol-5-yl)-3-(phosphonooxy)-2-propanone | HMDB |
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| Chemical Formula | C6H9N2O5P |
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| Average Molecular Mass | 220.120 g/mol |
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| Monoisotopic Mass | 220.025 g/mol |
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| CAS Registry Number | 99979-59-6 |
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| IUPAC Name | [3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid |
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| Traditional Name | 3-(1H-imidazol-4-yl)-2-oxopropoxyphosphonic acid |
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| SMILES | OP(O)(=O)OCC(=O)CC1=CNC=N1 |
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| InChI Identifier | InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12) |
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| InChI Key | YCFFMSOLUMRAMD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic phosphoric acids and derivatives |
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| Sub Class | Phosphate esters |
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| Direct Parent | Monoalkyl phosphates |
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| Alternative Parents | |
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| Substituents | - Monoalkyl phosphate
- Azole
- Imidazole
- Heteroaromatic compound
- Ketone
- Organoheterocyclic compound
- Azacycle
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-9200000000-41a681dee161ad4f3e7b | 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 | splash10-0fk9-3390000000-102fb9b517f2001e0996 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kmi-4950000000-076be23324f875b841dc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-9500000000-99bd6a8eac665bc00868 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-7190000000-c52bfb05c2cd90023536 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-7598c15214a6b2b67038 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-59a5e26dad504ee2412d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-199895f882e036c55087 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-3930000000-3a2cf619e974119e8f24 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pw9-9300000000-f31212a9e65f18dabcb3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2090000000-bd2937021ad7bda9fa53 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9020000000-af7370fa1a56f74a6fb4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-8c5fbfcdabecdcd6d55b | 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 | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0012236 |
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| FooDB ID | FDB028879 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00007308 |
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| BiGG ID | Not Available |
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| BioCyc ID | IMIDAZOLE-ACETOL-P |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 770 |
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| ChEBI ID | 16426 |
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| PubChem Compound ID | 792 |
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| Kegg Compound ID | C01267 |
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| YMDB ID | YMDB00070 |
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| ECMDB ID | ECMDB12236 |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. AMES BN, HORECKER BL: The biosynthesis of histidine: imidazoleacetol phosphate transaminase. J Biol Chem. 1956 May;220(1):113-28. | | 2. Albritton WL, Levin AP: Some comparative kinetic data on the enzyme imidazoleacetol phosphate:L-glutamate aminotransferase derived from mutant strains of Salmonella typhimurium. J Biol Chem. 1970 May 25;245(10):2525-8. | | 3. AMES BN, MITCHELL HK: The biosynthesis of histidine; imidazoleglycerol phosphate, imidazoleacetol phosphate, and histidinol phosphate. J Biol Chem. 1955 Feb;212(2):687-96. | | 4. LEVIN AP, HARTMAN PE: ACTION OF A HISTIDINE ANALOGUE, 1,2,4-TRIAZOLE-3-ALANINE, IN SALMONELLA TYPHIMURIUM. J Bacteriol. 1963 Oct;86:820-8. | | 5. Henderson GB, Snell EE: Vitamin B 6 -responsive histidine deficiency in mutants of Salmonella typhimurium. Proc Natl Acad Sci U S A. 1971 Dec;68(12):2903-7. |
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