Record Information |
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Version | 1.0 |
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Created at | 2023-09-26 16:28:49 UTC |
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Updated at | 2024-05-05 00:33:40 UTC |
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NP-MRD ID | NP0331844 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(6S,8S,7ʹS*) discorhabdin K methyl ester |
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Description | Not Available |
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Structure | COC(=O)[C@@H](N)CC1=C(SC2=CC(=O)C=C3S[C@H]4C[C@@]23C2=C(N4)C(=O)C3=C4C(CC[NH+]=C24)=CN3)N=CN1C InChI=1S/C26H24N6O4S2/c1-32-10-30-24(14(32)7-13(27)25(35)36-2)38-16-6-12(33)5-15-26(16)8-17(37-15)31-22-19(26)20-18-11(3-4-28-20)9-29-21(18)23(22)34/h5-6,9-10,13,17,29,31H,3-4,7-8,27H2,1-2H3/p+1/t13-,17-,26-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H25N6O4S2 |
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Average Mass | 549.6400 Da |
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Monoisotopic Mass | 549.13732 Da |
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IUPAC Name | (3S,10S)-4-({5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-1-methyl-1H-imidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium |
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Traditional Name | (3S,10S)-4-({5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-1-methylimidazol-4-yl}sulfanyl)-6,13-dioxo-9-thia-11,15,20-triazahexacyclo[12.6.1.1^{3,10}.0^{2,12}.0^{3,8}.0^{17,21}]docosa-1(20),2(12),4,7,14(21),16-hexaen-20-ium |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@H](N)CC1=C(SC2=CC(=O)C=C3S[C@H]4C[C@@]23C2=C(N4)C(=O)C3=C4C(CC[NH+]=C24)=CN3)N=CN1C |
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InChI Identifier | InChI=1S/C26H24N6O4S2/c1-32-10-30-24(14(32)7-13(27)25(35)36-2)38-16-6-12(33)5-15-26(16)8-17(37-15)31-22-19(26)20-18-11(3-4-28-20)9-29-21(18)23(22)34/h5-6,9-10,13,17,29,31H,3-4,7-8,27H2,1-2H3/p+1/t13-,17-,26-/m0/s1 |
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InChI Key | XQCOYMGKBNPBHK-ZOXZPVQOSA-O |
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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, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.314502325, C2D6OS, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-09-26 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO, simulated) | maria.orfanoudaki@nih.gov | National Cancer Institute, MD, USA | Maria Orfanoudaki | 2023-09-26 | View Spectrum |
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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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