| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:27:56 UTC |
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| Updated at | 2022-09-12 15:27:56 UTC |
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| NP-MRD ID | NP0330277 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione |
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| Description | 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3h-naphtho[1,2-c]oxocine-1,8-dione is found in Kitasatospora griseola. Based on a literature review very few articles have been published on 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-tetradecahydro-1H-naphtho[1,2-c]oxocine-1,8-dione. |
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| Structure | CC(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C1OC(=O)C2C3C(C)CC(C)CC3C(=O)C(C)C2C(C)CC1C InChI=1S/C34H56O14/c1-12-7-13(2)22-18(8-12)24(37)16(5)21-14(3)9-15(4)30(47-32(43)23(21)22)17(6)44-34-29(42)31(26(39)20(11-36)46-34)48-33-28(41)27(40)25(38)19(10-35)45-33/h12-23,25-31,33-36,38-42H,7-11H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C34H56O14 |
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| Average Mass | 688.8080 Da |
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| Monoisotopic Mass | 688.36701 Da |
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| IUPAC Name | 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-tetradecahydro-1H-naphtho[1,2-c]oxocine-1,8-dione |
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| Traditional Name | 3-(1-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}ethyl)-4,6,7,10,12-pentamethyl-dodecahydro-3H-naphtho[1,2-c]oxocine-1,8-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C1OC(=O)C2C3C(C)CC(C)CC3C(=O)C(C)C2C(C)CC1C |
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| InChI Identifier | InChI=1S/C34H56O14/c1-12-7-13(2)22-18(8-12)24(37)16(5)21-14(3)9-15(4)30(47-32(43)23(21)22)17(6)44-34-29(42)31(26(39)20(11-36)46-34)48-33-28(41)27(40)25(38)19(10-35)45-33/h12-23,25-31,33-36,38-42H,7-11H2,1-6H3 |
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| InChI Key | QPEYGPPAASEYPV-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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