| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 21:37:20 UTC |
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| Updated at | 2021-06-29 23:58:02 UTC |
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| NP-MRD ID | NP0030206 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-deoxynojirimycin-6-phosphate |
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| Provided By | JEOL Database |
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| Description | [(2R,3R,4R,5S)-3,4,5-trihydroxypiperidin-2-yl]methyl hydrogen phosphate belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 1-deoxynojirimycin-6-phosphate is found in Lendenfeldia chondrodes. 1-deoxynojirimycin-6-phosphate was first documented in 2006 (Sakai, R., et al.). Based on a literature review very few articles have been published on [(2R,3R,4R,5S)-3,4,5-trihydroxypiperidin-2-yl]methyl hydrogen phosphate. |
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| Structure | [H]O[C@@]1([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])O[P]([O-])([O-])=O)[C@@]([H])(O[H])[C@]1([H])O[H] InChI=1S/C6H14NO7P/c8-4-1-7-3(5(9)6(4)10)2-14-15(11,12)13/h3-10H,1-2H2,(H2,11,12,13)/p-1/t3-,4+,5-,6-/m1/s1 |
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| Synonyms | | Value | Source |
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| [(2R,3R,4R,5S)-3,4,5-Trihydroxypiperidin-2-yl]methyl hydrogen phosphoric acid | Generator |
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| Chemical Formula | C6H13NO7P |
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| Average Mass | 242.1440 Da |
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| Monoisotopic Mass | 242.04351 Da |
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| IUPAC Name | (2R,3R,4R,5S)-3,4,5-trihydroxy-2-[(phosphonooxy)methyl]piperidin-1-ium |
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| Traditional Name | (2R,3R,4R,5S)-3,4,5-trihydroxy-2-[(phosphonooxy)methyl]piperidin-1-ium |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@@]1([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])O[P]([O-])([O-])=O)[C@@]([H])(O[H])[C@]1([H])O[H] |
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| InChI Identifier | InChI=1S/C6H14NO7P/c8-4-1-7-3(5(9)6(4)10)2-14-15(11,12)13/h3-10H,1-2H2,(H2,11,12,13)/p-1/t3-,4+,5-,6-/m1/s1 |
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| InChI Key | GDNPQORLESVKIU-JGWLITMVSA-M |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | 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 piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Piperidines |
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| Sub Class | Not Available |
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| Direct Parent | Piperidines |
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| Alternative Parents | |
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| Substituents | - Organic phosphoric acid derivative
- Phosphoric acid ester
- Piperidine
- Alkyl phosphate
- Quaternary ammonium salt
- 1,2-aminoalcohol
- 1,2-diol
- Secondary alcohol
- Secondary aliphatic amine
- Azacycle
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Amine
- Alcohol
- Organic salt
- Organic cation
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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