Record Information |
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Version | 2.0 |
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Created at | 2024-01-09 12:28:06 UTC |
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Updated at | 2024-09-03 04:18:53 UTC |
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NP-MRD ID | NP0332351 |
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Natural Product DOI | https://doi.org/10.57994/1553 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | compound 4 in CD3OD |
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Description | compound 4 in CD3OD was first documented in 2024 (PMID: 38447084). Based on a literature review very few articles have been published on compound 4 in CD3OD. |
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Structure | [H][C@@]12OC(=O)C(C)([C@H](O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C InChI=1S/C28H38O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-24,29,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,22+,23+,24+,26+,27-,28?/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H38O5 |
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Average Mass | 454.6070 Da |
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Monoisotopic Mass | 454.27192 Da |
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IUPAC Name | (1R,5R,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one |
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Traditional Name | (1R,5R,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12OC(=O)C(C)([C@H](O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C |
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InChI Identifier | InChI=1S/C28H38O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-24,29,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,22+,23+,24+,26+,27-,28?/m0/s1 |
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InChI Key | ZYKLPRUPLDQMRJ-NGINBFRTSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | 838071903@qq.com | jinan university | FuLong Lin | 2024-01-09 | 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, 400.133121014, CD3OD, simulated) | 838071903@qq.com | jinan university | FuLong Lin | 2024-05-02 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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sp. JNU18266-01 | | |
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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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