Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 10:15:49 UTC |
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Updated at | 2022-09-03 10:15:49 UTC |
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NP-MRD ID | NP0173171 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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Description | {6-[Cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. {6-[Cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1OC(OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3 |
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Synonyms | Value | Source |
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{6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C16H19NO7 |
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Average Mass | 337.3280 Da |
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Monoisotopic Mass | 337.11615 Da |
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IUPAC Name | {6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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Traditional Name | {6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1OC(OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C16H19NO7/c1-9(18)22-8-12-13(19)14(20)15(21)16(24-12)23-11(7-17)10-5-3-2-4-6-10/h2-6,11-16,19-21H,8H2,1H3 |
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InChI Key | MYFZHTFHTCUSKY-UHFFFAOYSA-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 cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. |
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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 | Cyanogenic glycosides |
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Alternative Parents | |
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Substituents | - Cyanogenic glycoside
- O-glycosyl compound
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Benzenoid
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Oxacycle
- Nitrile
- Carbonitrile
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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