Record Information |
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Version | 1.0 |
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Created at | 2022-02-14 20:48:14 UTC |
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Updated at | 2022-03-10 22:17:35 UTC |
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NP-MRD ID | NP0044299 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid |
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Description | 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid, also known as 1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxylate or 5-amino-4-imidazolecarboxylic acid ribonucleotide, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid is a very strong basic compound (based on its pKa). 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1 |
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Synonyms | Value | Source |
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1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole | ChEBI | 1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole | ChEBI | 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate | ChEBI | 1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate | ChEBI | 5'-Phosphoribosyl-4-carboxy-5-aminoimidazole | ChEBI | 5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate | ChEBI | 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate | ChEBI | 1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylic acid | Generator | 1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylic acid | Generator | 5'-Phosphoribosyl-5-amino-4-imidazolecarboxylic acid | Generator | 4-Carboxy-5-aminoimidazole ribonucleotide | HMDB | 5'Phosphoribosyl-4-carboxy-5-aminoimidazole | HMDB | 5-Amino-4-carboxyimidazole ribonucleotide | HMDB | 5-Amino-4-imidazolecarboxylic acid ribonucleotide | HMDB | 5-Aminoimidazole carboxilic acid ribonucleotice | HMDB | 5-Aminoimidazole-4-carboxilic acid ribonucleotide | HMDB | Carboxyaminoimidazole ribonucleotide | HMDB | Carboxy-air | HMDB | AICOR | HMDB | Carboxyaminoimidazole ribotide | HMDB | CAIR | HMDB | 5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylic acid | HMDB | 1-(5’-phosphoribosyl)-4-carboxy-5-aminoimidazole | HMDB | 1-(5’-phosphoribosyl)-5-amino-4-carboxyimidazole | HMDB | 1-(5’-phosphoribosyl)-5-amino-4-imidazolecarboxylate | HMDB | 5-Amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid | HMDB | 5-Amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid | HMDB | 5-Aminoimidazole 4-carboxylic acid ribonucleotide | HMDB | 5-Aminoimidazolecarboxylic acid ribonucleotide | HMDB | 5’-phosphoribosyl-4-carboxy-5-aminoimidazole | HMDB | 5’-phosphoribosyl-5-amino-4-imidazolecarboxylate | HMDB | 5-amino-1-(5-phospho-D-Ribosyl)imidazole-4-carboxylic acid | Generator |
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Chemical Formula | C9H14N3O9P |
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Average Mass | 339.1959 Da |
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Monoisotopic Mass | 339.04677 Da |
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IUPAC Name | 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-4-carboxylic acid |
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Traditional Name | 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazole-4-carboxylic acid |
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CAS Registry Number | 6001-14-5 |
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SMILES | NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1 |
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InChI Key | XFVULMDJZXYMSG-ZIYNGMLESA-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 cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol
- Cholesterol-skeleton
- 25-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- 7-hydroxysteroid
- Hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- 3-beta-hydroxysteroid
- Delta-5-steroid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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