Record Information |
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Version | 2.0 |
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Created at | 2025-01-13 11:55:05 UTC |
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Updated at | 2025-01-15 00:05:13 UTC |
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NP-MRD ID | NP0350605 |
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Natural Product DOI | https://doi.org/10.57994/3583 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Thiochaetoglobosin C |
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Description | Thiochaetoglobosin C was first documented in 2025 (PMID: 39745281). Based on a literature review very few articles have been published on Thiochaetoglobosin C. |
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Structure | [H][C@]12[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)C[C@@]([H])(SC)C1=O)[C@H](O)C(C)=C2C InChI=1S/C33H40N2O5S/c1-17-9-8-11-23-30(38)20(4)19(3)28-25(14-21-16-34-24-12-7-6-10-22(21)24)35-32(40)33(23,28)31(39)27(41-5)15-26(36)29(37)18(2)13-17/h6-8,10-13,16-17,23,25-28,30,34,36,38H,9,14-15H2,1-5H3,(H,35,40)/b11-8+,18-13+/t17-,23-,25-,26?,27+,28-,30+,33-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H40N2O5S |
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Average Mass | 576.7500 Da |
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Monoisotopic Mass | 576.26579 Da |
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IUPAC Name | (3S,3aR,6S,6aR,10S,14S,16R,17aR)-6,14-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-16-(methylsulfanyl)-1H,2H,3H,3aH,6H,6aH,9H,10H,13H,14H,15H,16H,17H-cyclotrideca[d]isoindole-1,13,17-trione |
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Traditional Name | (3S,3aR,6S,6aR,10S,14S,16R,17aR)-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-16-(methylsulfanyl)-2H,3H,3aH,6H,6aH,9H,10H,14H,15H,16H-cyclotrideca[d]isoindole-1,13,17-trione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)C[C@@]([H])(SC)C1=O)[C@H](O)C(C)=C2C |
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InChI Identifier | InChI=1S/C33H40N2O5S/c1-17-9-8-11-23-30(38)20(4)19(3)28-25(14-21-16-34-24-12-7-6-10-22(21)24)35-32(40)33(23,28)31(39)27(41-5)15-26(36)29(37)18(2)13-17/h6-8,10-13,16-17,23,25-28,30,34,36,38H,9,14-15H2,1-5H3,(H,35,40)/b11-8+,18-13+/t17-,23-,25-,26?,27+,28-,30+,33-/m0/s1 |
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InChI Key | MSMIPXRPSNEAIA-OWZBDEAQSA-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, 500 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental) | jason_dyl@163.com | Institute of Oceanology, Chinese Academy of Sciences | Yuliang Dong | 2025-01-13 | 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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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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globosum AS-506 | | |
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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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