Record Information |
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Version | 2.0 |
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Created at | 2023-11-14 16:06:35 UTC |
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Updated at | 2024-09-03 04:18:03 UTC |
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NP-MRD ID | NP0332109 |
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Natural Product DOI | https://doi.org/10.57994/1266 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | prenylemestrin F |
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Description | It was first documented in 2024 (PMID: 39312820). Based on a literature review a significant number of articles have been published on prenylemestrin F (PMID: 39312635) (PMID: 39312521) (PMID: 39312365) (PMID: 39312353). |
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Structure | [H][C@@]12[C@@H](OC(=O)C3=CC(OC4=CC(C=O)=CC=C4O)=C(OC)C=C3)C=COC=C1[C@@H](O)[C@@]13SC[C@@]([H])(S[C@@]([H])(N(C)C1=O)C(=O)N23)C(C)(C)O InChI=1S/C32H32N2O11S2/c1-31(2,41)24-15-46-32-26(37)18-14-43-10-9-21(25(18)34(32)27(38)28(47-24)33(3)30(32)40)45-29(39)17-6-8-20(42-4)23(12-17)44-22-11-16(13-35)5-7-19(22)36/h5-14,21,24-26,28,36-37,41H,15H2,1-4H3/t21-,24+,25-,26+,28+,32+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H32N2O11S2 |
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Average Mass | 684.7300 Da |
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Monoisotopic Mass | 684.14475 Da |
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IUPAC Name | (1R,2R,8S,9S,12R,14S)-2-hydroxy-14-(2-hydroxypropan-2-yl)-18-methyl-11,17-dioxo-5-oxa-13,16-dithia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate |
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Traditional Name | (1R,2R,8S,9S,12R,14S)-2-hydroxy-14-(2-hydroxypropan-2-yl)-18-methyl-11,17-dioxo-5-oxa-13,16-dithia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12[C@@H](OC(=O)C3=CC(OC4=CC(C=O)=CC=C4O)=C(OC)C=C3)C=COC=C1[C@@H](O)[C@@]13SC[C@@]([H])(S[C@@]([H])(N(C)C1=O)C(=O)N23)C(C)(C)O |
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InChI Identifier | InChI=1S/C32H32N2O11S2/c1-31(2,41)24-15-46-32-26(37)18-14-43-10-9-21(25(18)34(32)27(38)28(47-24)33(3)30(32)40)45-29(39)17-6-8-20(42-4)23(12-17)44-22-11-16(13-35)5-7-19(22)36/h5-14,21,24-26,28,36-37,41H,15H2,1-4H3/t21-,24+,25-,26+,28+,32+/m0/s1 |
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InChI Key | YIQSCCKMDQTXTC-YLLWUXFMSA-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, 151 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2024-05-03 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | 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, 600.203706235, CD3OD, simulated) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2024-05-03 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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nidulans | | |
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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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General References | - Im C, Song CB, Lee J, Kim D, Seo H: Investigating the effect of brain atrophy on transcranial direct current stimulation: A computational study using ADNI dataset. Comput Methods Programs Biomed. 2024 Sep 16;257:108429. doi: 10.1016/j.cmpb.2024.108429. [PubMed:39312820 ]
- Troyas C, Ostertag J, Schneider G, Garcia PS, Sleigh JW, Kreuzer M: Changes in Intra- and Cross-Hemispheric Directed Functional Connectivity in the Electroencephalographic Signals during Propofol-Induced Loss of Consciousness. Anesthesiology. 2024 Sep 23. doi: 10.1097/ALN.0000000000005241. [PubMed:39312635 ]
- Zhu Y, Gao Y, Wang M, Li M, Wang K: Implementation of resource-efficient fetal echocardiography detection algorithms in edge computing. PLoS One. 2024 Sep 23;19(9):e0305250. doi: 10.1371/journal.pone.0305250. eCollection 2024. [PubMed:39312521 ]
- Bu F, Yu K, Ye C, Huang G, Yang T, Chen K, Lu J, Rong L: Can alterations in cathepsin levels restrain the development of skin cancer?: A bidirectional multivariate Mendelian-randomization study. Medicine (Baltimore). 2024 Sep 20;103(38):e39628. doi: 10.1097/MD.0000000000039628. [PubMed:39312365 ]
- Sun L, Wang T, Gao J, Yang G: Impact of dry eye disease on psychological symptoms among Chinese doctoral students studying abroad. Medicine (Baltimore). 2024 Sep 20;103(38):e39786. doi: 10.1097/MD.0000000000039786. [PubMed:39312353 ]
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