Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:30:54 UTC |
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Update Date | 2016-11-09 01:21:15 UTC |
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Accession Number | CHEM035132 |
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Identification |
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Common Name | 5-Aminoimidazole ribonucleotide |
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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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1-(5'-Phosphoribosyl)-5-aminoimidazole | ChEBI | 1-(5-Phospho-D-ribosyl)-5-aminoimidazole | ChEBI | 5'-Phosphoribosyl-5-aminoimidazole | ChEBI | 5-Amino-1-beta-D-ribofuranosyl-5'-(dihydrogen phosphate)-imidazole | ChEBI | 5-Amino-1-ribofuranosylimidazole 5'-phosphate | ChEBI | AIR | ChEBI | Aminoimidazole ribonucleotide | ChEBI | Aminoimidazole ribotide | ChEBI | Phosphoribosylaminoimidazole | ChEBI | 5-Amino-1-(5-phospho-D-ribosyl)imidazole | Kegg | 5-Amino-1-(5-phospho-beta-D-ribosyl)imidazole | Kegg | 5-Amino-1-b-D-ribofuranosyl-5'-(dihydrogen phosphate)-imidazole | Generator | 5-Amino-1-b-D-ribofuranosyl-5'-(dihydrogen phosphoric acid)-imidazole | Generator | 5-Amino-1-beta-D-ribofuranosyl-5'-(dihydrogen phosphoric acid)-imidazole | Generator | 5-Amino-1-β-D-ribofuranosyl-5'-(dihydrogen phosphate)-imidazole | Generator | 5-Amino-1-β-D-ribofuranosyl-5'-(dihydrogen phosphoric acid)-imidazole | Generator | 5-Amino-1-ribofuranosylimidazole 5'-phosphoric acid | Generator | 5-Amino-1-(5-phospho-b-D-ribosyl)imidazole | Generator | 5-Amino-1-(5-phospho-β-D-ribosyl)imidazole | Generator | 5-Aminoimidazole ribotide | HMDB | Aminoimidazole ribotide, (beta-D-ribofuranosyl)-isomer | HMDB | Aminoimidazole ribotide, (alpha-D-ribofuranosyl)-isomer | HMDB | Aminoimidazole ribotide, phosphonoribofuranosyl-isomer | HMDB |
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Chemical Formula | C8H14N3O7P |
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Average Molecular Mass | 295.186 g/mol |
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Monoisotopic Mass | 295.057 g/mol |
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CAS Registry Number | 25635-88-5 |
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IUPAC Name | {[(2R,3S,4R,5R)-5-(5-amino-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid |
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Traditional Name | 5-aminoimidazole ribotide |
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SMILES | NC1=CN=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1 |
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InChI Key | PDACUKOKVHBVHJ-XVFCMESISA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Pentose phosphates |
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Alternative Parents | |
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Substituents | - Pentose phosphate
- Pentose-5-phosphate
- Imidazole ribonucleoside
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Monoalkyl phosphate
- Aminoimidazole
- Alkyl phosphate
- Phosphoric acid ester
- N-substituted imidazole
- Organic phosphoric acid derivative
- Heteroaromatic compound
- Azole
- Tetrahydrofuran
- Imidazole
- 1,2-diol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Azacycle
- Organic oxide
- Primary amine
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Amine
- Organopnictogen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 | splash10-0002-9310000000-83cf50bc3f675ec17ccb | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-01vk-9314000000-ed8269ba053b2e3a4fc4 | 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 | splash10-001i-9130000000-143cf7dfaf8cc77d6280 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-26b4d68163a88586005b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-87449f0e16a1690c4873 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0036-9160000000-50e60dc03e3bb2050636 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9000000000-797c3e0faf96fe4330aa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-9e3a71c432cedbcd3892 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-2490000000-7dd58fcac26f75e7c46f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-6dd5f8e7028cd1ab65d2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-7542d4d80a10b03631f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002f-9080000000-e3666a5af349af6427f9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-2dd173dfe9a30642b89d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-7c5243a801196e080ddb | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0001235 |
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FooDB ID | FDB022504 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00019655 |
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BiGG ID | 41727 |
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BioCyc ID | 5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE |
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METLIN ID | 6097 |
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PDB ID | Not Available |
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Wikipedia Link | 5-Aminoimidazole_ribotide |
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Chemspider ID | 141854 |
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ChEBI ID | 138560 |
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PubChem Compound ID | 161500 |
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Kegg Compound ID | C03373 |
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YMDB ID | YMDB00065 |
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ECMDB ID | ECMDB01235 |
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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. Groziak M P; Bhat B; Leonard N J Nonenzymatic synthesis of 5-aminoimidazole ribonucleoside and recognition of its facile rearrangement. Proceedings of the National Academy of Sciences of the United States of America (1988), 85(19), 7174-6. | 2. Vetvik H, Grewal HM, Haugen IL, Ahren C, Haneberg B: Mucosal antibodies can be measured in air-dried samples of saliva and feces. J Immunol Methods. 1998 Jun 1;215(1-2):163-72. | 3. Ogata M, Michitsuji H, Fujiki Y: Estimating amounts of toluene inhaled by workers with protective mask using biological indicators of toluene. Toxicol Lett. 1999 Sep 5;108(2-3):233-9. | 4. Chang HK, Weber ME, King M: Mucus transport by high-frequency nonsymmetrical oscillatory airflow. J Appl Physiol (1985). 1988 Sep;65(3):1203-9. | 5. Lawhorn BG, Mehl RA, Begley TP: Biosynthesis of the thiamin pyrimidine: the reconstitution of a remarkable rearrangement reaction. Org Biomol Chem. 2004 Sep 7;2(17):2538-46. Epub 2004 Aug 11. | 6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21135073 | 7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21548610 | 8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24525042 | 9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25372694 | 10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26100042 | 11. https://www.ncbi.nlm.nih.gov/pubmed/?term=26237670 | 12. https://www.ncbi.nlm.nih.gov/pubmed/?term=26524231 | 13. https://www.ncbi.nlm.nih.gov/pubmed/?term=27264098 |
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