| Record Information |
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| Version | 2.0 |
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| Created at | 2023-09-08 08:24:29 UTC |
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| Updated at | 2024-09-03 04:17:00 UTC |
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| NP-MRD ID | NP0331803 |
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| Natural Product DOI | https://doi.org/10.57994/0890 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | emodin-8-O-β-D-glucopyranoside |
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| Description | Not Available |
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| Structure | [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C2=C(C=C(C)C=C2O)C3=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 |
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| Synonyms | | Value | Source |
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| 1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone | Kegg | | 1-b-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone | Generator | | 1-Β-D-glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone | Generator |
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| Chemical Formula | C21H20O10 |
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| Average Mass | 432.3810 Da |
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| Monoisotopic Mass | 432.10565 Da |
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| IUPAC Name | 1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione |
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| Traditional Name | emodin 8-glucoside |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C2=C(C=C(C)C=C2O)C3=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
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| InChI Identifier | InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 |
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| InChI Key | HSWIRQIYASIOBE-JNHRPPPUSA-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 (1D, 151 MHz, C2D6OS, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-09-08 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | wuhonghua2011@tjutcm.edu.cn | Tianjin University of Traditional Chinese Medicine | Hong-Hua Wu | 2023-09-08 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | 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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| Description | Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Anthracenes |
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| Sub Class | Anthraquinones |
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| Direct Parent | Hydroxyanthraquinones |
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| Alternative Parents | |
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| Substituents | - Hydroxyanthraquinone
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Oxane
- Vinylogous acid
- Ketone
- Secondary alcohol
- Acetal
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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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