Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 00:43:47 UTC |
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Updated at | 2022-09-09 00:43:47 UTC |
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NP-MRD ID | NP0276539 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,13r,17r,18r,21e,35s)-17-[(1s)-1,2-dihydroxyethyl]-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid |
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Description | (2r,13r,17r,18r,21e,35s)-17-[(1s)-1,2-dihydroxyethyl]-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid is found in Pellia epiphylla. |
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Structure | OC[C@H](O)[C@H]1OC(=C[C@H]2OC(=O)C3=CC4=CC(O)=C(O)C=C4[C@H]([C@@H]3C(O)=O)C3=CC=C(OC4=C(O)C(O)=CC=C4\C=C/C(=O)O[C@@H]12)C(O)=C3)C(O)=O InChI=1S/C35H28O17/c36-12-22(41)31-32-24(11-25(50-31)33(44)45)51-35(48)17-7-15-9-19(38)20(39)10-16(15)27(28(17)34(46)47)14-2-5-23(21(40)8-14)49-30-13(3-6-26(42)52-32)1-4-18(37)29(30)43/h1-11,22,24,27-28,31-32,36-41,43H,12H2,(H,44,45)(H,46,47)/b6-3-/t22-,24+,27+,28+,31+,32+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H28O17 |
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Average Mass | 720.5920 Da |
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Monoisotopic Mass | 720.13265 Da |
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IUPAC Name | (2R,13R,17R,18R,21E,35S)-17-[(1S)-1,2-dihydroxyethyl]-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1^{2,10}.0^{3,8}.0^{13,18}.0^{23,28}]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid |
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Traditional Name | (2R,13R,17R,18R,21E,35S)-17-[(1S)-1,2-dihydroxyethyl]-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1^{2,10}.0^{3,8}.0^{13,18}.0^{23,28}]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H](O)[C@H]1OC(=C[C@H]2OC(=O)C3=CC4=CC(O)=C(O)C=C4[C@H]([C@@H]3C(O)=O)C3=CC=C(OC4=C(O)C(O)=CC=C4\C=C/C(=O)O[C@@H]12)C(O)=C3)C(O)=O |
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InChI Identifier | InChI=1S/C35H28O17/c36-12-22(41)31-32-24(11-25(50-31)33(44)45)51-35(48)17-7-15-9-19(38)20(39)10-16(15)27(28(17)34(46)47)14-2-5-23(21(40)8-14)49-30-13(3-6-26(42)52-32)1-4-18(37)29(30)43/h1-11,22,24,27-28,31-32,36-41,43H,12H2,(H,44,45)(H,46,47)/b6-3-/t22-,24+,27+,28+,31+,32+/m0/s1 |
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InChI Key | BEPFHQSEYZAOPU-DXJASSPMSA-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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