Record Information |
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Version | 1.0 |
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Created at | 2023-11-29 08:06:14 UTC |
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Updated at | 2024-04-19 10:01:40 UTC |
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NP-MRD ID | NP0332163 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cytospotone C |
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Description | Not Available |
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Structure | CCC[C@@H](O)[C@@H](O)C1=C(CO)C(OC)=CC(=O)O1 InChI=1S/C12H18O6/c1-3-4-8(14)11(16)12-7(6-13)9(17-2)5-10(15)18-12/h5,8,11,13-14,16H,3-4,6H2,1-2H3/t8-,11-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C12H18O6 |
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Average Mass | 258.2700 Da |
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Monoisotopic Mass | 258.11034 Da |
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IUPAC Name | 6-[(1R,2R)-1,2-dihydroxypentyl]-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one |
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Traditional Name | 6-[(1R,2R)-1,2-dihydroxypentyl]-5-(hydroxymethyl)-4-methoxypyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCC[C@@H](O)[C@@H](O)C1=C(CO)C(OC)=CC(=O)O1 |
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InChI Identifier | InChI=1S/C12H18O6/c1-3-4-8(14)11(16)12-7(6-13)9(17-2)5-10(15)18-12/h5,8,11,13-14,16H,3-4,6H2,1-2H3/t8-,11-/m1/s1 |
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InChI Key | YCOXTKWBRHCFKY-LDYMZIIASA-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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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mawp1998@163.com | School of Pharmacy, Guangdong Pharmaceutical University | Weipeng Ma | 2023-11-29 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mawp1998@163.com | School of Pharmacy, Guangdong Pharmaceutical University | Weipeng Ma | 2023-11-29 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mawp1998@163.com | School of Pharmacy, Guangdong Pharmaceutical University | Weipeng Ma | 2023-11-29 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mawp1998@163.com | School of Pharmacy, Guangdong Pharmaceutical University | Weipeng Ma | 2023-11-29 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental) | mawp1998@163.com | School of Pharmacy, Guangdong Pharmaceutical University | Weipeng Ma | 2023-11-29 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | mawp1998@163.com | School of Pharmacy, Guangdong Pharmaceutical University | Weipeng Ma | 2023-11-29 | 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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