Record Information |
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Version | 1.0 |
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Created at | 2022-12-23 08:11:26 UTC |
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Updated at | 2024-04-19 09:39:09 UTC |
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NP-MRD ID | NP0331377 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 13-Hydroxy-7-deoxypaneolilludinic acid |
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Description | Not Available |
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Structure | [H][C@@]12C[C@@](C)(CC1=C(C)C1(CC1)[C@H](CO)C2)C(O)=O InChI=1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O3 |
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Average Mass | 250.3380 Da |
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Monoisotopic Mass | 250.15689 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12C[C@@](C)(CC1=C(C)C1(CC1)[C@H](CO)C2)C(O)=O |
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InChI Identifier | InChI=1S/C15H22O3/c1-9-12-7-14(2,13(17)18)6-10(12)5-11(8-16)15(9)3-4-15/h10-11,16H,3-8H2,1-2H3,(H,17,18)/t10-,11+,14+/m1/s1 |
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InChI Key | CDSMHPSXRIKFJJ-SUNKGSAMSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | phamthihuong@sookmyung.ac.kr | Not Available | Not Available | 2022-12-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.18 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.78 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.18 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.78 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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