Record Information |
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Version | 2.0 |
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Created at | 2023-10-10 04:00:24 UTC |
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Updated at | 2024-09-03 04:17:31 UTC |
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NP-MRD ID | NP0331952 |
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Natural Product DOI | https://doi.org/10.57994/1068 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | enfumafungin C |
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Description | enfumafungin C was first documented in 2023 (PMID: 37853717). |
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Structure | [H][C@@]1(CC(=O)[C@]2([H])[C@]1(C)CC[C@]1(C)[C@@]3([H])CC[C@@]4([H])[C@@]5(C)CO[C@H](O)[C@@]4(C[C@@H](OC(C)=O)[C@@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CC[C@@]21C)C(C)C InChI=1S/C38H58O11/c1-18(2)22-14-23(41)30-34(22,4)12-13-36(6)20-8-9-26-35(5)17-46-33(45)38(26,21(20)10-11-37(30,36)7)15-24(47-19(3)40)31(35)49-32-29(44)28(43)27(42)25(16-39)48-32/h10,18,20,22,24-33,39,42-45H,8-9,11-17H2,1-7H3/t20-,22+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C38H58O11 |
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Average Mass | 690.8710 Da |
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Monoisotopic Mass | 690.39791 Da |
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IUPAC Name | (1R,5S,6R,9R,10R,13R,14R,17S,18S,21S,23R,24R)-21-hydroxy-5,10,13,18-tetramethyl-7-oxo-9-(propan-2-yl)-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.3.3.0^{1,17}.0^{2,14}.0^{5,13}.0^{6,10}]tetracos-2-en-23-yl acetate |
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Traditional Name | (1R,5S,6R,9R,10R,13R,14R,17S,18S,21S,23R,24R)-21-hydroxy-9-isopropyl-5,10,13,18-tetramethyl-7-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.3.3.0^{1,17}.0^{2,14}.0^{5,13}.0^{6,10}]tetracos-2-en-23-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC(=O)[C@]2([H])[C@]1(C)CC[C@]1(C)[C@@]3([H])CC[C@@]4([H])[C@@]5(C)CO[C@H](O)[C@@]4(C[C@@H](OC(C)=O)[C@@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CC[C@@]21C)C(C)C |
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InChI Identifier | InChI=1S/C38H58O11/c1-18(2)22-14-23(41)30-34(22,4)12-13-36(6)20-8-9-26-35(5)17-46-33(45)38(26,21(20)10-11-37(30,36)7)15-24(47-19(3)40)31(35)49-32-29(44)28(43)27(42)25(16-39)48-32/h10,18,20,22,24-33,39,42-45H,8-9,11-17H2,1-7H3/t20-,22+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-/m0/s1 |
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InChI Key | HXURBMQYBLUXCC-GICARBEGSA-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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1D_DEPT NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | cheng1067@163.com | Not Available | Not Available | 2024-05-09 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | cheng1067@163.com | Not Available | Not Available | 2023-10-10 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Not Available | Not Available | 2023-10-10 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Not Available | Not Available | 2023-10-10 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Not Available | Not Available | 2023-10-10 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Not Available | Not Available | 2023-10-10 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | cheng1067@163.com | Not Available | Not Available | 2023-10-10 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | cheng1067@163.com | Naval Medical University | Peng Sun | 2024-05-09 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | cheng1067@163.com | Naval Medical University | Peng Sun | 2023-10-10 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Naval Medical University | Peng Sun | 2023-10-10 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Naval Medical University | Peng Sun | 2023-10-10 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Naval Medical University | Peng Sun | 2023-10-10 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental) | cheng1067@163.com | Naval Medical University | Peng Sun | 2023-10-10 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | cheng1067@163.com | Naval Medical University | Peng Sun | 2023-10-10 | 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 | 1H NMR Spectrum (1D, 500.07, C2D6OS, simulated) | cheng1067@163.com | Naval Medical University | Zhi Cheng | 2024-05-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.07, C2D6OS, simulated) | cheng1067@163.com | Naval Medical University | Zhi Cheng | 2024-05-09 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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carpetanum | | | carpetanum | | |
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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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