Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 08:36:01 UTC |
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Updated at | 2022-09-09 08:36:01 UTC |
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NP-MRD ID | NP0281955 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5s,6r)-2-[(2-hydroxy-1,3-benzoxazol-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | 5-(Beta-D-Glucopyranosyloxy)benzoxazole-2(3H)-one belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2s,3r,4s,5s,6r)-2-[(2-hydroxy-1,3-benzoxazol-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Portulaca oleracea. Based on a literature review very few articles have been published on 5-(beta-D-Glucopyranosyloxy)benzoxazole-2(3H)-one. |
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Structure | OC[C@H]1O[C@@H](OC2=CC=C3OC(O)=NC3=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C13H15NO8/c15-4-8-9(16)10(17)11(18)12(21-8)20-5-1-2-7-6(3-5)14-13(19)22-7/h1-3,8-12,15-18H,4H2,(H,14,19)/t8-,9-,10+,11-,12-/m1/s1 |
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Synonyms | Value | Source |
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5-(b-D-Glucopyranosyloxy)benzoxazole-2(3H)-one | Generator | 5-(Β-D-glucopyranosyloxy)benzoxazole-2(3H)-one | Generator |
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Chemical Formula | C13H15NO8 |
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Average Mass | 313.2620 Da |
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Monoisotopic Mass | 313.07977 Da |
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IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2-hydroxy-1,3-benzoxazol-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2S,3R,4S,5S,6R)-2-[(2-hydroxy-1,3-benzoxazol-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](OC2=CC=C3OC(O)=NC3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C13H15NO8/c15-4-8-9(16)10(17)11(18)12(21-8)20-5-1-2-7-6(3-5)14-13(19)22-7/h1-3,8-12,15-18H,4H2,(H,14,19)/t8-,9-,10+,11-,12-/m1/s1 |
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InChI Key | DOPHGPCHVJEJEQ-RMPHRYRLSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Benzoxazolone
- Benzoxazole
- Monosaccharide
- Oxane
- Benzenoid
- Azole
- Heteroaromatic compound
- Oxazole
- Secondary alcohol
- Acetal
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organic nitrogen compound
- Primary alcohol
- Organopnictogen compound
- 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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