Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:35:11 UTC |
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Updated at | 2022-09-12 04:35:11 UTC |
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NP-MRD ID | NP0324481 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[(3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2r,4r,5s,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid |
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Description | 5-[(3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2r,4r,5s,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid is found in Streptomyces albidoflavus and Streptomyces paulus. |
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Structure | CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C(O[C@H](COC(C)=O)[C@H]2OC(=O)C(=C\C)\N=C=S)C2(O)CC(=O)C(N)=C(C(O)=O)C2=O)O[C@H](C)[C@@H]1O InChI=1S/C27H34N2O15S/c1-5-12(29-9-45)26(37)44-21-15(8-40-11(3)30)42-24(27(38)7-13(31)18(28)17(23(27)34)25(35)36)20(33)22(21)43-16-6-14(39-4)19(32)10(2)41-16/h5,10,14-16,19-22,24,32-33,38H,6-8,28H2,1-4H3,(H,35,36)/b12-5-/t10-,14-,15-,16-,19+,20-,21-,22+,24?,27?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H34N2O15S |
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Average Mass | 658.6300 Da |
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Monoisotopic Mass | 658.16799 Da |
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IUPAC Name | 5-[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid |
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Traditional Name | 5-[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C(O[C@H](COC(C)=O)[C@H]2OC(=O)C(=C\C)\N=C=S)C2(O)CC(=O)C(N)=C(C(O)=O)C2=O)O[C@H](C)[C@@H]1O |
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InChI Identifier | InChI=1S/C27H34N2O15S/c1-5-12(29-9-45)26(37)44-21-15(8-40-11(3)30)42-24(27(38)7-13(31)18(28)17(23(27)34)25(35)36)20(33)22(21)43-16-6-14(39-4)19(32)10(2)41-16/h5,10,14-16,19-22,24,32-33,38H,6-8,28H2,1-4H3,(H,35,36)/b12-5-/t10-,14-,15-,16-,19+,20-,21-,22+,24?,27?/m1/s1 |
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InChI Key | HYYDZRXDSYTIEH-MQTRCCAJSA-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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