Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 09:10:58 UTC |
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Updated at | 2022-09-02 09:10:58 UTC |
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NP-MRD ID | NP0152655 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | {3,4,5-Trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. {3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Viburnum wrightii. {3,4,5-Trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(COC(=O)C=CC2=CC=C(O)C(O)=C2)OC(OC2=CC=C3C=CC(=O)OC3=C2)C(O)C1O InChI=1S/C24H22O11/c25-15-6-1-12(9-16(15)26)2-7-19(27)32-11-18-21(29)22(30)23(31)24(35-18)33-14-5-3-13-4-8-20(28)34-17(13)10-14/h1-10,18,21-26,29-31H,11H2 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C24H22O11 |
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Average Mass | 486.4290 Da |
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Monoisotopic Mass | 486.11621 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | {3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(COC(=O)C=CC2=CC=C(O)C(O)=C2)OC(OC2=CC=C3C=CC(=O)OC3=C2)C(O)C1O |
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InChI Identifier | InChI=1S/C24H22O11/c25-15-6-1-12(9-16(15)26)2-7-19(27)32-11-18-21(29)22(30)23(31)24(35-18)33-14-5-3-13-4-8-20(28)34-17(13)10-14/h1-10,18,21-26,29-31H,11H2 |
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InChI Key | JGTONYOGRITZCO-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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