Record Information |
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Version | 1.0 |
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Created at | 2023-10-17 16:10:36 UTC |
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Updated at | 2024-05-14 21:46:40 UTC |
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NP-MRD ID | NP0331989 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-Hydroxy-2-(2′,3′,4′-trihydroxy-6′,6′-dimethylcyclohex-1-en-1-yl) acetic acid |
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Description | Not Available |
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Structure | CC1(C)C[C@H](O)[C@@H](O)C(O)=C1[C@H](O)C(O)=O InChI=1S/C10H16O6/c1-10(2)3-4(11)6(12)7(13)5(10)8(14)9(15)16/h4,6,8,11-14H,3H2,1-2H3,(H,15,16)/t4-,6+,8-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C10H16O6 |
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Average Mass | 232.2320 Da |
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Monoisotopic Mass | 232.09469 Da |
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IUPAC Name | (2S)-2-hydroxy-2-[(3R,4S)-2,3,4-trihydroxy-6,6-dimethylcyclohex-1-en-1-yl]acetic acid |
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Traditional Name | (S)-hydroxy[(3R,4S)-2,3,4-trihydroxy-6,6-dimethylcyclohex-1-en-1-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)C[C@H](O)[C@@H](O)C(O)=C1[C@H](O)C(O)=O |
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InChI Identifier | InChI=1S/C10H16O6/c1-10(2)3-4(11)6(12)7(13)5(10)8(14)9(15)16/h4,6,8,11-14H,3H2,1-2H3,(H,15,16)/t4-,6+,8-/m0/s1 |
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InChI Key | CCAUPUHPZSXXAN-SJIRYBADSA-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, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, FAILED_TO_DETECT, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, FAILED_TO_DETECT, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-10-17 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600, CD3OD, simulated) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2024-05-14 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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erecta | | |
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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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