| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:12:28 UTC |
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| Updated at | 2024-09-03 04:14:46 UTC |
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| NP-MRD ID | NP0013914 |
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| Natural Product DOI | https://doi.org/10.57994/0036 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Aranciamycin I |
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| Provided By | NPAtlas |
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| Description | Aranciamycin I is found in Streptomyces. Based on a literature review very few articles have been published on (8R,10S)-1,8,11-trihydroxy-8-methyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. |
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| Structure | [H]OC1=C2C(=O)C3=C(C([H])=C4C(=C3O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C4([H])[H])C(=O)C2=C([H])C([H])=C1[H] InChI=1S/C25H26O10/c1-9-18(27)22(31)23(32)24(34-9)35-14-8-25(2,33)7-10-6-12-17(20(29)15(10)14)21(30)16-11(19(12)28)4-3-5-13(16)26/h3-6,9,14,18,22-24,26-27,29,31-33H,7-8H2,1-2H3/t9-,14-,18-,22+,23+,24-,25+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C25H26O10 |
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| Average Mass | 486.4730 Da |
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| Monoisotopic Mass | 486.15260 Da |
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| IUPAC Name | (8R,10S)-1,8,11-trihydroxy-8-methyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
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| Traditional Name | (8R,10S)-1,8,11-trihydroxy-8-methyl-10-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-9,10-dihydro-7H-tetracene-5,12-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1O[C@@H](O[C@H]2C[C@](C)(O)CC3=C2C(O)=C2C(=O)C4=C(C=CC=C4O)C(=O)C2=C3)[C@H](O)[C@H](O)[C@H]1O |
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| InChI Identifier | InChI=1S/C25H26O10/c1-9-18(27)22(31)23(32)24(34-9)35-14-8-25(2,33)7-10-6-12-17(20(29)15(10)14)21(30)16-11(19(12)28)4-3-5-13(16)26/h3-6,9,14,18,22-24,26-27,29,31-33H,7-8H2,1-2H3/t9-,14-,18-,22+,23+,24-,25+/m0/s1 |
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| InChI Key | DDBVKKCFOGHUJY-KAEPNFDUSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum |
| | 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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