Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 12:48:40 UTC |
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Updated at | 2022-09-04 12:48:40 UTC |
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NP-MRD ID | NP0195032 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4,5,13,20-tetrahydroxy-7,18-dimethyl-2,11-dioxo-8,17-dioxahexacyclo[10.8.0.0³,¹⁰.0⁴,⁶.0⁶,⁹.0¹⁴,¹⁹]icosa-1(12),3(10),13,19-tetraen-16-yl}acetic acid |
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Description | {4,5,13,20-tetrahydroxy-7,18-dimethyl-2,11-dioxo-8,17-dioxahexacyclo[10.8.0.0³,¹⁰.0⁴,⁶.0⁶,⁹.0¹⁴,¹⁹]icosa-1(12),3(10),13,19-tetraen-16-yl}acetic acid is found in Streptomyces violaceoruber. |
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Structure | CC1OC2C3=C(C(=O)C4=C(C3=O)C(O)=C3CC(CC(O)=O)OC(C)C3=C4O)C3(O)C(O)C123 InChI=1S/C22H20O10/c1-5-10-8(3-7(31-5)4-9(23)24)15(25)11-12(16(10)26)18(28)14-13(17(11)27)19-21(6(2)32-19)20(29)22(14,21)30/h5-7,19-20,25-26,29-30H,3-4H2,1-2H3,(H,23,24) |
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Synonyms | Not Available |
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Chemical Formula | C22H20O10 |
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Average Mass | 444.3920 Da |
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Monoisotopic Mass | 444.10565 Da |
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IUPAC Name | 2-{4,5,13,20-tetrahydroxy-7,18-dimethyl-2,11-dioxo-8,17-dioxahexacyclo[10.8.0.0^{3,10}.0^{4,6}.0^{6,9}.0^{14,19}]icosa-1(12),3(10),13,19-tetraen-16-yl}acetic acid |
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Traditional Name | {4,5,13,20-tetrahydroxy-7,18-dimethyl-2,11-dioxo-8,17-dioxahexacyclo[10.8.0.0^{3,10}.0^{4,6}.0^{6,9}.0^{14,19}]icosa-1(12),3(10),13,19-tetraen-16-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1OC2C3=C(C(=O)C4=C(C3=O)C(O)=C3CC(CC(O)=O)OC(C)C3=C4O)C3(O)C(O)C123 |
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InChI Identifier | InChI=1S/C22H20O10/c1-5-10-8(3-7(31-5)4-9(23)24)15(25)11-12(16(10)26)18(28)14-13(17(11)27)19-21(6(2)32-19)20(29)22(14,21)30/h5-7,19-20,25-26,29-30H,3-4H2,1-2H3,(H,23,24) |
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InChI Key | WFEMINVNQXSKDN-UHFFFAOYSA-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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