Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 06:03:27 UTC |
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Updated at | 2022-09-02 06:03:27 UTC |
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NP-MRD ID | NP0150050 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1r,2s,3r,4r)-1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1h-pteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylic acid |
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Description | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1R,2S,3R,4R)-1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1R,2S,3R,4R)-1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylic acid. |
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Structure | OC[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)C1=CN=C2NC(=N)N=C(O)C2=N1 InChI=1S/C17H23N5O12/c18-17-21-13-5(14(30)22-17)20-3(1-19-13)6(25)11(7(26)4(24)2-23)33-16-10(29)8(27)9(28)12(34-16)15(31)32/h1,4,6-12,16,23-29H,2H2,(H,31,32)(H3,18,19,21,22,30)/t4-,6-,7-,8+,9+,10-,11+,12+,16-/m1/s1 |
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Synonyms | Value | Source |
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(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(1R,2S,3R,4R)-1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylate | Generator |
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Chemical Formula | C17H23N5O12 |
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Average Mass | 489.3940 Da |
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Monoisotopic Mass | 489.13432 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | OC[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)C1=CN=C2NC(=N)N=C(O)C2=N1 |
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InChI Identifier | InChI=1S/C17H23N5O12/c18-17-21-13-5(14(30)22-17)20-3(1-19-13)6(25)11(7(26)4(24)2-23)33-16-10(29)8(27)9(28)12(34-16)15(31)32/h1,4,6-12,16,23-29H,2H2,(H,31,32)(H3,18,19,21,22,30)/t4-,6-,7-,8+,9+,10-,11+,12+,16-/m1/s1 |
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InChI Key | MZJDJTMWQIODOB-VKXJWYBQSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pteridines and derivatives |
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Sub Class | Pterins and derivatives |
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Direct Parent | Biopterins and derivatives |
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Alternative Parents | |
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Substituents | - Biopterin
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Disaccharide
- Beta-hydroxy acid
- Hydroxypyrimidine
- Hydroxy acid
- Fatty acyl
- Oxane
- Pyran
- Pyrazine
- Pyrimidine
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Acetal
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Aromatic alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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