| Record Information |
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| Version | 2.0 |
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| Created at | 2025-08-03 11:54:56 UTC |
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| Updated at | 2025-09-29 03:35:16 UTC |
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| NP-MRD ID | NP0351404 |
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| Natural Product DOI | https://doi.org/10.57994/4445 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | angucystemycin B(2) |
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| Description | Based on a literature review very few articles have been published on angucystemycin B(2). |
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| Structure | [H]C12C(O)C3=CC=CC(OC)=C3C(O)C1(O)C(CC1=C2C(=O)CC(C)C1)SCC(NC(C)=O)C(=O)OC InChI=1/C26H33NO8S/c1-12-8-14-10-19(36-11-16(25(32)35-4)27-13(2)28)26(33)22(20(14)17(29)9-12)23(30)15-6-5-7-18(34-3)21(15)24(26)31/h5-7,12,16,19,22-24,30-31,33H,8-11H2,1-4H3,(H,27,28) |
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| Synonyms | Not Available |
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| Chemical Formula | C26H33NO8S |
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| Average Mass | 519.6100 Da |
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| Monoisotopic Mass | 519.19269 Da |
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| IUPAC Name | methyl 3-[(6a,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-1,2,3,4,5,6,6a,7,12,12a-decahydrotetraphen-6-yl)sulfanyl]-2-acetamidopropanoate |
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| Traditional Name | methyl 3-[(6a,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,3,4,5,6,7,12,12a-octahydrotetraphen-6-yl)sulfanyl]-2-acetamidopropanoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C12C(O)C3=CC=CC(OC)=C3C(O)C1(O)C(CC1=C2C(=O)CC(C)C1)SCC(NC(C)=O)C(=O)OC |
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| InChI Identifier | InChI=1/C26H33NO8S/c1-12-8-14-10-19(36-11-16(25(32)35-4)27-13(2)28)26(33)22(20(14)17(29)9-12)23(30)15-6-5-7-18(34-3)21(15)24(26)31/h5-7,12,16,19,22-24,30-31,33H,8-11H2,1-4H3,(H,27,28) |
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| InChI Key | VASBGQDVPYHDIB-UHFFFAOYNA-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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| NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | Chemical Shift Submissions |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 150.0, C2D6OS, simulated) | 18238610490@163.com | Not Available | Ruijie Huang | 2025-08-03 | View Spectrum |
| | Species |
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| Species of Origin | Not Available |
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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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