Record Information |
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Version | 1.0 |
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Created at | 2024-02-20 08:16:17 UTC |
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Updated at | 2024-04-19 10:10:21 UTC |
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NP-MRD ID | NP0332523 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Biscognidrimate A |
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Description | Not Available |
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Structure | [H][C@@]12CC=C(CO)[C@H](CO)[C@@]1(C)C[C@H](CC2(C)C)OC(C)=O InChI=1S/C17H28O4/c1-11(20)21-13-7-16(2,3)15-6-5-12(9-18)14(10-19)17(15,4)8-13/h5,13-15,18-19H,6-10H2,1-4H3/t13-,14-,15-,17+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H28O4 |
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Average Mass | 296.4070 Da |
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Monoisotopic Mass | 296.19876 Da |
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IUPAC Name | (2S,4aS,8R,8aS)-7,8-bis(hydroxymethyl)-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl acetate |
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Traditional Name | (2S,4aS,8R,8aS)-7,8-bis(hydroxymethyl)-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC=C(CO)[C@H](CO)[C@@]1(C)C[C@H](CC2(C)C)OC(C)=O |
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InChI Identifier | InChI=1S/C17H28O4/c1-11(20)21-13-7-16(2,3)15-6-5-12(9-18)14(10-19)17(15,4)8-13/h5,13-15,18-19H,6-10H2,1-4H3/t13-,14-,15-,17+/m0/s1 |
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InChI Key | QGBQOYMDVSUGDS-QBYUYEEZSA-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 | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xinyan_8339@126.com | Not Available | Not Available | 2024-02-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400.133121014 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.624339468 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100.623836405 MHz, CD3OD, 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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