Record Information |
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Version | 1.0 |
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Created at | 2024-03-29 13:56:16 UTC |
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Updated at | 2024-04-09 04:23:24 UTC |
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NP-MRD ID | NP0332742 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4β,10α-dihydroxy-1β(H)-5α(H)-guai-11(13)-en-8α,12-olide |
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Description | Not Available |
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Structure | [H][C@]12C[C@@](C)(O)[C@@]3([H])CC[C@](C)(O)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2 InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O4 |
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Average Mass | 266.3370 Da |
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Monoisotopic Mass | 266.15181 Da |
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IUPAC Name | (3aR,4aR,5S,7aS,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one |
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Traditional Name | (3aR,4aR,5S,7aS,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-octahydroazuleno[6,5-b]furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@@](C)(O)[C@@]3([H])CC[C@](C)(O)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2 |
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InChI Identifier | InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15-/m1/s1 |
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InChI Key | WSMKPZGGGQUUQW-GVKWNSGLSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | kibrom.gebrehiwot@aau.edu.et | Addis Ababa University | Kibrom Bedane | 2024-03-29 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.2230011 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.942795469 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 | |
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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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