| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:46:10 UTC |
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| Update date | 2020-09-17 15:39:36 UTC |
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| Primary ID | FDB028853 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | D-Erythro-imidazole-glycerol-phosphate |
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| Description | D-Erythro-imidazole-glycerol-phosphate 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. D-Erythro-imidazole-glycerol-phosphate is a very strong basic compound (based on its pKa). D-Erythro-imidazole-glycerol-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, D-Erythro-imidazole-glycerol-phosphate has been detected, but not quantified in, several different foods, such as scarlet beans, abalones, shallots, almonds, and onion-family vegetables. This could make D-erythro-imidazole-glycerol-phosphate a potential biomarker for the consumption of these foods. |
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| CAS Number | 36244-87-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H11N2O6P |
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| IUPAC name | [(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid |
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| InChI Identifier | InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1 |
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| InChI Key | HFYBTHCYPKEDQQ-RITPCOANSA-N |
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| Isomeric SMILES | O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1 |
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| Average Molecular Weight | 238.1351 |
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| Monoisotopic Molecular Weight | 238.035472606 |
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| Classification |
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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
- Secondary alcohol
- 1,2-diol
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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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| Disposition | Route of exposure: 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 | D-Erythro-imidazole-glycerol-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9100000000-d7621780646907150961 | Spectrum | | Predicted GC-MS | D-Erythro-imidazole-glycerol-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-3902000000-672dc9789ba9dac4f90b | Spectrum | | Predicted GC-MS | D-Erythro-imidazole-glycerol-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | D-Erythro-imidazole-glycerol-phosphate, 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-1590000000-995459a9c601e4f93bb9 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bm-7930000000-7a1fc0321a5a26cb3641 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9100000000-233300ba036335dbdb36 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002s-9160000000-586419351fea64eb6eaa | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-4b73b23e7fb5e36e8b12 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-3234231a277bb5d275a3 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0076-0930000000-9d0199b4a40acd09d950 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-6900000000-61cc16ade0d5022d7ba7 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-5ce5f6fd52eba0bf6485 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002s-9070000000-6f235e806e9d50bbef56 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-773be54506d41c124bd4 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-7800232852d6f8ad7663 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 389372 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C04666 |
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| Pubchem Compound ID | 440431 |
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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 | HMDB12208 |
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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 | 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 | Not Available |
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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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