Record Information |
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Version | 1.0 |
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Created at | 2023-03-21 16:03:50 UTC |
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Updated at | 2024-05-10 22:58:00 UTC |
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NP-MRD ID | NP0331569 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-oxo-3-oxaolean-12-en-28-oic acid |
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Description | Not Available |
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Structure | [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C29H44O4/c1-24(2)12-14-29(23(31)32)15-13-27(6)18(19(29)16-24)8-9-21-26(5)17-22(30)33-25(3,4)20(26)10-11-28(21,27)7/h8,19-21H,9-17H2,1-7H3,(H,31,32)/t19-,20-,21+,26-,27+,28+,29-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H44O4 |
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Average Mass | 456.6670 Da |
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Monoisotopic Mass | 456.32396 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@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O |
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InChI Identifier | InChI=1S/C29H44O4/c1-24(2)12-14-29(23(31)32)15-13-27(6)18(19(29)16-24)8-9-21-26(5)17-22(30)33-25(3,4)20(26)10-11-28(21,27)7/h8,19-21H,9-17H2,1-7H3,(H,31,32)/t19-,20-,21+,26-,27+,28+,29-/m0/s1 |
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InChI Key | TXKBJUVPKOSOKE-CEKCQRQQSA-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, 151 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-23 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-23 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-23 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-23 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-23 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 176 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2024-05-10 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 176 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2024-05-10 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-21 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-21 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-21 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-21 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-21 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | yuanxin0227@163.com | Not Available | Not Available | 2023-03-21 | 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 | |
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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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