Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:30:50 UTC |
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Updated at | 2022-09-12 15:30:51 UTC |
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NP-MRD ID | NP0330301 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,8s,9s,10s,12r)-9-[2-(5-methoxy-2-oxo-5h-furan-3-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-4-en-3-one |
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Description | Based on a literature review very few articles have been published on Limbatolide A. |
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Structure | COC1OC(=O)C(CC[C@@]2(C)[C@@H](C)C[C@H]3OC(=O)C4=CCC[C@@H]2[C@@]34C)=C1 InChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15-,16+,17?,20-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H28O5 |
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Average Mass | 360.4500 Da |
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Monoisotopic Mass | 360.19367 Da |
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IUPAC Name | (1R,8S,9S,10S,12R)-9-[2-(5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one |
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Traditional Name | (1R,8S,9S,10S,12R)-9-[2-(5-methoxy-2-oxo-5H-furan-3-yl)ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1OC(=O)C(CC[C@@]2(C)[C@@H](C)C[C@H]3OC(=O)C4=CCC[C@@H]2[C@@]34C)=C1 |
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InChI Identifier | InChI=1S/C21H28O5/c1-12-10-16-21(3)14(19(23)25-16)6-5-7-15(21)20(12,2)9-8-13-11-17(24-4)26-18(13)22/h6,11-12,15-17H,5,7-10H2,1-4H3/t12-,15-,16+,17?,20-,21-/m0/s1 |
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InChI Key | CLPKJMFRRPJXHG-ICLZDAMESA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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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