Record Information |
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Version | 1.0 |
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Created at | 2024-02-13 00:04:07 UTC |
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Updated at | 2024-04-19 10:09:15 UTC |
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NP-MRD ID | NP0332479 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (R)-2-((3R,6S)-6-methyl-6-(2-((1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydronaphthalen-1-yl)ethyl)-1,2-dioxan-3-yl)propanoate |
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Description | Not Available |
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Structure | [H][C@@]1(CC[C@](C)(CC[C@]2(C)[C@@H](C)CC[C@]3(C)C(=C)CCC[C@@]23[H])OO1)[C@@H](C)C(=O)OC InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h18-21H,1,8-16H2,2-7H3/t18-,19+,20+,21+,23+,24+,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H42O4 |
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Average Mass | 406.6070 Da |
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Monoisotopic Mass | 406.30831 Da |
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IUPAC Name | methyl (2R)-2-[(3R,6S)-6-{2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]ethyl}-6-methyl-1,2-dioxan-3-yl]propanoate |
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Traditional Name | methyl (2R)-2-[(3R,6S)-6-{2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]ethyl}-6-methyl-1,2-dioxan-3-yl]propanoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC[C@](C)(CC[C@]2(C)[C@@H](C)CC[C@]3(C)C(=C)CCC[C@@]23[H])OO1)[C@@H](C)C(=O)OC |
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InChI Identifier | InChI=1S/C25H42O4/c1-17-9-8-10-21-24(17,5)14-11-18(2)25(21,6)16-15-23(4)13-12-20(28-29-23)19(3)22(26)27-7/h18-21H,1,8-16H2,2-7H3/t18-,19+,20+,21+,23+,24+,25+/m0/s1 |
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InChI Key | XZMSFDWECPXXRJ-PKQUCIBFSA-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 NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yjlee@kiost.ac.kr | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | yjlee@kiost.ac.kr | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.963415845 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.31470692 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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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