Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 04:45:27 UTC |
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Updated at | 2022-04-29 04:45:27 UTC |
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NP-MRD ID | NP0083839 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-O-feruloylorientin |
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Description | 7-O-feruloylorientin is found in Gentiana straminea . Based on a literature review very few articles have been published on 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate. |
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Structure | COC1=C(O)C=CC(\C=C\C(=O)OC2=CC(O)=C3C(=O)C=C(OC3=C2C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC(O)=C(O)C=C2)=C1 InChI=1S/C31H28O14/c1-42-21-8-13(2-5-16(21)34)3-7-24(38)43-22-11-19(37)25-18(36)10-20(14-4-6-15(33)17(35)9-14)44-30(25)26(22)31-29(41)28(40)27(39)23(12-32)45-31/h2-11,23,27-29,31-35,37,39-41H,12H2,1H3/b7-3+/t23-,27-,28+,29-,31?/m1/s1 |
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Synonyms | Value | Source |
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2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C31H28O14 |
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Average Mass | 624.5510 Da |
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Monoisotopic Mass | 624.14791 Da |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(\C=C\C(=O)OC2=CC(O)=C3C(=O)C=C(OC3=C2C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC(O)=C(O)C=C2)=C1 |
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InChI Identifier | InChI=1S/C31H28O14/c1-42-21-8-13(2-5-16(21)34)3-7-24(38)43-22-11-19(37)25-18(36)10-20(14-4-6-15(33)17(35)9-14)44-30(25)26(22)31-29(41)28(40)27(39)23(12-32)45-31/h2-11,23,27-29,31-35,37,39-41H,12H2,1H3/b7-3+/t23-,27-,28+,29-,31?/m1/s1 |
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InChI Key | QGUUEQUUBFHHIP-MXTFHSSNSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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