Record Information |
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Version | 2.0 |
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Created at | 2024-01-16 12:00:56 UTC |
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Updated at | 2024-09-03 04:18:59 UTC |
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NP-MRD ID | NP0332373 |
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Natural Product DOI | https://doi.org/10.57994/1590 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Paraphaeolactone A1 |
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Description | Not Available |
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Structure | C[C@@H]1C=C[C@@]2(O)C[C@@]3(O)[C@@H]1[C@@H]2OC3=O InChI=1S/C10H12O4/c1-5-2-3-9(12)4-10(13)6(5)7(9)14-8(10)11/h2-3,5-7,12-13H,4H2,1H3/t5-,6+,7+,9-,10-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C10H12O4 |
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Average Mass | 196.2020 Da |
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Monoisotopic Mass | 196.07356 Da |
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IUPAC Name | (1S,2S,3R,6S,8R)-6,8-dihydroxy-3-methyl-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-9-one |
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Traditional Name | (1S,2S,3R,6S,8R)-6,8-dihydroxy-3-methyl-10-oxatricyclo[4.4.0.0^{2,8}]dec-4-en-9-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C=C[C@@]2(O)C[C@@]3(O)[C@@H]1[C@@H]2OC3=O |
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InChI Identifier | InChI=1S/C10H12O4/c1-5-2-3-9(12)4-10(13)6(5)7(9)14-8(10)11/h2-3,5-7,12-13H,4H2,1H3/t5-,6+,7+,9-,10-/m1/s1 |
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InChI Key | ABSLWUOGLRWJMG-VGVVQYNPSA-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, 500 MHz, C3D6O, experimental) | h23ga206@hirosaki-u.ac.jp | Hirosaki university | ryuhi kanehara | 2024-01-16 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | h23ga206@hirosaki-u.ac.jp | Hirosaki university | ryuhi kanehara | 2024-01-16 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental) | h23ga206@hirosaki-u.ac.jp | Hirosaki university | ryuhi kanehara | 2024-01-16 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | h23ga206@hirosaki-u.ac.jp | Hirosaki university | ryuhi kanehara | 2024-01-16 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental) | h23ga206@hirosaki-u.ac.jp | Hirosaki university | ryuhi kanehara | 2024-01-16 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental) | h23ga206@hirosaki-u.ac.jp | Hirosaki university | ryuhi kanehara | 2024-01-16 | 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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