| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 21:12:44 UTC |
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| Updated at | 2021-07-15 17:09:18 UTC |
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| NP-MRD ID | NP0011568 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Cyanosporaside C |
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| Provided By | NPAtlas |
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| Description | Cyanosporaside C is found in Salinispora pacifica and Salinispora pacifica CNS-143. Based on a literature review very few articles have been published on Cyanosporaside C. |
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| Structure | [H]O[C@@]1([H])C([H])=C([H])C2=C([H])C3=C(Cl)C([H])=C(C([H])=C3[C@@]12O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@](OC(=O)C([H])([H])[H])(C(=O)[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C#N InChI=1S/C23H22ClNO7/c1-11-22(3,31-12(2)26)20(29)19(28)21(30-11)32-23-14(4-5-18(23)27)10-15-16(23)8-13(6-7-25)9-17(15)24/h4-5,8-11,18-19,21,27-28H,6H2,1-3H3/t11-,18+,19-,21+,22+,23-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R,3S,5S,6S)-6-{[(3S,3ar)-7-chloro-5-(cyanomethyl)-3-hydroxy-3H,3ah-cyclopenta[a]inden-3a-yl]oxy}-5-hydroxy-2,3-dimethyl-4-oxooxan-3-yl acetic acid | Generator |
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| Chemical Formula | C23H22ClNO7 |
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| Average Mass | 459.8800 Da |
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| Monoisotopic Mass | 459.10848 Da |
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| IUPAC Name | (2R,3S,5S,6S)-6-{[(3S,3aR)-7-chloro-5-(cyanomethyl)-3-hydroxy-3H,3aH-cyclopenta[a]inden-3a-yl]oxy}-5-hydroxy-2,3-dimethyl-4-oxooxan-3-yl acetate |
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| Traditional Name | (2R,3S,5S,6S)-6-{[(3S,3aR)-7-chloro-5-(cyanomethyl)-3-hydroxy-3H-cyclopenta[a]inden-3a-yl]oxy}-5-hydroxy-2,3-dimethyl-4-oxooxan-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1O[C@@H](O[C@]23[C@@H](O)C=CC2=CC2=C(Cl)C=C(CC#N)C=C32)[C@H](O)C(=O)[C@@]1(C)OC(C)=O |
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| InChI Identifier | InChI=1S/C23H22ClNO7/c1-11-22(3,31-12(2)26)20(29)19(28)21(30-11)32-23-14(4-5-18(23)27)10-15-16(23)8-13(6-7-25)9-17(15)24/h4-5,8-11,18-19,21,27-28H,6H2,1-3H3/t11-,18+,19-,21+,22+,23-/m1/s1 |
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| InChI Key | JDWXQXVZKUSNSM-NYUUDHSBSA-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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