Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 02:12:21 UTC |
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Updated at | 2022-04-28 02:12:21 UTC |
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NP-MRD ID | NP0056416 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Epiafzelechin-(2beta->7,4beta->8)-epiafzelechin-(4beta->8)-3'-deoxydryopteric acid |
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Description | Epiafzelechin-(2beta->7,4beta->8)-epiafzelechin-(4beta->8)-3'-deoxydryopteric acid is found in Arachniodes exilis and Arachniodes sporadosora. Based on a literature review very few articles have been published on 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetic acid. |
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Structure | O[C@@H]1[C@@H](CC(O)=O)C2=C(O[C@@H]1C1=CC=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)=C(O)C=C2O InChI=1S/C47H38O17/c48-21-7-1-18(2-8-21)42-40(58)25(15-32(56)57)33-27(53)16-28(54)35(44(33)61-42)38-36-29(55)17-31-37(45(36)62-43(41(38)59)19-3-9-22(49)10-4-19)39-34-26(52)13-24(51)14-30(34)63-47(64-31,46(39)60)20-5-11-23(50)12-6-20/h1-14,16-17,25,38-43,46,48-55,58-60H,15H2,(H,56,57)/t25-,38-,39+,40+,41+,42+,43+,46+,47-/m0/s1 |
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Synonyms | Value | Source |
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2-[(2R,3R,4S)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0,.0,.0,]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetate | Generator |
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Chemical Formula | C47H38O17 |
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Average Mass | 874.8040 Da |
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Monoisotopic Mass | 874.21090 Da |
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IUPAC Name | 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetic acid |
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Traditional Name | [(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(1R,5R,6R,7S,13S,21R)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaen-7-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H]1[C@@H](CC(O)=O)C2=C(O[C@@H]1C1=CC=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)=C(O)C=C2O |
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InChI Identifier | InChI=1S/C47H38O17/c48-21-7-1-18(2-8-21)42-40(58)25(15-32(56)57)33-27(53)16-28(54)35(44(33)61-42)38-36-29(55)17-31-37(45(36)62-43(41(38)59)19-3-9-22(49)10-4-19)39-34-26(52)13-24(51)14-30(34)63-47(64-31,46(39)60)20-5-11-23(50)12-6-20/h1-14,16-17,25,38-43,46,48-55,58-60H,15H2,(H,56,57)/t25-,38-,39+,40+,41+,42+,43+,46+,47-/m0/s1 |
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InChI Key | FENBOJNMIIQIMX-WBXSQALJSA-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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