Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 04:31:53 UTC |
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Updated at | 2022-09-03 04:31:53 UTC |
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NP-MRD ID | NP0168681 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,4r,9s,10s,11s,13z,14r)-5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene]acetic acid |
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Description | [(1s,4r,9s,10s,11s,13z,14r)-5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0¹,¹⁰.0⁴,⁹]hexadecan-13-ylidene]acetic acid is found in Acritopappus confertus. |
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Structure | C[C@H]1C\C(=C\C(O)=O)[C@H]2O[C@]3(CC(=O)[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]13)O2 InChI=1S/C20H28O5/c1-11-8-12(9-14(22)23)17-24-20(25-17)10-13(21)16-18(2,3)6-5-7-19(16,4)15(11)20/h9,11,15-17H,5-8,10H2,1-4H3,(H,22,23)/b12-9-/t11-,15-,16+,17-,19-,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O5 |
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Average Mass | 348.4390 Da |
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Monoisotopic Mass | 348.19367 Da |
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IUPAC Name | 2-[(1s,4R,9S,10S,11S,13Z,14R)-5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0^{1,10}.0^{4,9}]hexadecan-13-ylidene]acetic acid |
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Traditional Name | [(1s,4R,9S,10S,11S,13Z,14R)-5,5,9,11-tetramethyl-3-oxo-15,16-dioxatetracyclo[12.1.1.0^{1,10}.0^{4,9}]hexadecan-13-ylidene]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C\C(=C\C(O)=O)[C@H]2O[C@]3(CC(=O)[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]13)O2 |
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InChI Identifier | InChI=1S/C20H28O5/c1-11-8-12(9-14(22)23)17-24-20(25-17)10-13(21)16-18(2,3)6-5-7-19(16,4)15(11)20/h9,11,15-17H,5-8,10H2,1-4H3,(H,22,23)/b12-9-/t11-,15-,16+,17-,19-,20+/m0/s1 |
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InChI Key | IZFWOIUEWBPLPY-IBNATGRQSA-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 | |
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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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