| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:31:17 UTC |
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| Updated at | 2022-09-12 09:31:18 UTC |
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| NP-MRD ID | NP0327187 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-{[(2z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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| Description | 5-{[(2z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid is found in Codonopsis ussuriensis. |
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| Structure | COC1=CC(\C=C/COC(=O)CC(C)(O)CC(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C23H32O13/c1-23(31,9-16(25)26)10-17(27)34-6-4-5-12-7-13(32-2)21(14(8-12)33-3)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24,28-31H,6,9-11H2,1-3H3,(H,25,26)/b5-4- |
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| Synonyms | Not Available |
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| Chemical Formula | C23H32O13 |
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| Average Mass | 516.4960 Da |
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| Monoisotopic Mass | 516.18429 Da |
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| IUPAC Name | 5-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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| Traditional Name | 5-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(\C=C/COC(=O)CC(C)(O)CC(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C23H32O13/c1-23(31,9-16(25)26)10-17(27)34-6-4-5-12-7-13(32-2)21(14(8-12)33-3)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24,28-31H,6,9-11H2,1-3H3,(H,25,26)/b5-4- |
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| InChI Key | PXTKLURNBXNWCI-PLNGDYQASA-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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| Classification | Not classified |
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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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