Record Information |
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Version | 1.0 |
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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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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 (2D, 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 (2D, 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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| 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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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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