Record Information |
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Version | 1.0 |
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Created at | 2022-02-14 20:48:43 UTC |
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Updated at | 2022-03-10 22:19:57 UTC |
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NP-MRD ID | NP0044327 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common 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. D-Erythro-imidazole-glycerol-phosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1 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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Synonyms | Value | Source |
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D-Erythro-imidazole-glycerol 3-phosphate | ChEBI | D-Erythro-imidazole-glycerol phosphate | ChEBI | D-Erythro-imidazole-glycerol 3-phosphoric acid | Generator | D-Erythro-imidazole-glycerol phosphoric acid | Generator | D-Erythro-imidazole-glycerol-phosphoric acid | Generator | D-Erythro-1-(imidazol-4-yl)glycerol 3-phosphate | HMDB | D-Erythro-imidazoleglycerol-phosphate | HMDB | D-erythro-Imidazole-glycerol-P | HMDB | D-erythro-Imidazole-glycerol-phosphate | HMDB | D-erythro-Imidazolylglycerol phosphate | HMDB | IGP | HMDB | Imidazole glycerol phosphate | HMDB | erythro-Imidazole-glycerol-P | HMDB | erythro-Imidazole-glycerol-phosphate | HMDB |
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Chemical Formula | C6H11N2O6P |
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Average Mass | 238.1351 Da |
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Monoisotopic Mass | 238.03547 Da |
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IUPAC Name | [(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxy]phosphonic acid |
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Traditional Name | (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propoxyphosphonic acid |
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CAS Registry Number | 36244-87-8 |
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SMILES | O[C@H](COP(O)(O)=O)[C@@H](O)C1=CNC=N1 |
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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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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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
- 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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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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