Record Information |
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Version | 1.0 |
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Created at | 2024-02-13 00:01:07 UTC |
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Updated at | 2024-04-19 10:09:14 UTC |
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NP-MRD ID | NP0332478 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2R)-2-((3R,6R)-6-(2-(3-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethyl)-6-methyl-1,2-dioxan-3-yl)propanoate |
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Description | Not Available |
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Structure | COC1CCC(C)(C)C(CC[C@]2(C)CC[C@@H](OO2)[C@@H](C)C(=O)OC)=C1C InChI=1S/C21H36O5/c1-14-16(20(3,4)11-9-17(14)23-6)8-12-21(5)13-10-18(25-26-21)15(2)19(22)24-7/h15,17-18H,8-13H2,1-7H3/t15-,17?,18-,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H36O5 |
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Average Mass | 368.5140 Da |
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Monoisotopic Mass | 368.25627 Da |
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IUPAC Name | methyl (2R)-2-[(3R,6R)-6-[2-(3-methoxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-6-methyl-1,2-dioxan-3-yl]propanoate |
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Traditional Name | methyl (2R)-2-[(3R,6R)-6-[2-(3-methoxy-2,6,6-trimethylcyclohex-1-en-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 | COC1CCC(C)(C)C(CC[C@]2(C)CC[C@@H](OO2)[C@@H](C)C(=O)OC)=C1C |
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InChI Identifier | InChI=1S/C21H36O5/c1-14-16(20(3,4)11-9-17(14)23-6)8-12-21(5)13-10-18(25-26-21)15(2)19(22)24-7/h15,17-18H,8-13H2,1-7H3/t15-,17?,18-,21-/m1/s1 |
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InChI Key | WWXLYMRTSCNFQX-PLKNEFISSA-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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