| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-16 21:26:06 UTC |
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| Updated at | 2025-02-11 15:44:46 UTC |
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| NP-MRD ID | NP0332122 |
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| Natural Product DOI | https://doi.org/10.57994/1326 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Maydistacin A |
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| Description | Maydistacin A belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Maydistacin A. |
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| Structure | [H][C@]12C\C=C(C)\C(=O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)CO InChI=1S/C25H36O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-20,26,28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,25+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C25H36O4 |
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| Average Mass | 400.5590 Da |
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| Monoisotopic Mass | 400.26136 Da |
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| IUPAC Name | (3aR,16aS)-2-hydroxy-3-[(2S)-1-hydroxypropan-2-yl]-6,10,14,16a-tetramethyl-1H,3aH,4H,7H,8H,9H,12H,13H,16H,16aH-cyclopenta[15]annulene-1,7-dione |
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| Traditional Name | (3aR,16aS)-2-hydroxy-3-[(2S)-1-hydroxypropan-2-yl]-6,10,14,16a-tetramethyl-3aH,4H,8H,9H,12H,13H,16H-cyclopenta[15]annulene-1,7-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]12C\C=C(C)\C(=O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)CO |
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| InChI Identifier | InChI=1S/C25H36O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-20,26,28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,25+/m1/s1 |
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| InChI Key | BAVCUFVKXFCMOB-KLZSTKQHSA-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, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | 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, 400, CDCl3, simulated) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400.132470967, CDCl3, simulated) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum |
| | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Bipolaris maydis | | | | Bipolaris maydis | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesterterpenoids |
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| Direct Parent | Sesterterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesterterpenoid
- Long chain fatty alcohol
- Fatty alcohol
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha,beta-unsaturated ketone
- Enone
- Alpha-hydroxy ketone
- Acryloyl-group
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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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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