| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 23:08:08 UTC |
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| Updated at | 2022-09-02 23:08:08 UTC |
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| NP-MRD ID | NP0164285 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-hydroxy-3-[(2-oxochromen-7-yl)oxy]-7'-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-[8,8'-bichromene]-2,2'-dione |
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| Description | MLS000574836 belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. 7-hydroxy-3-[(2-oxochromen-7-yl)oxy]-7'-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-[8,8'-bichromene]-2,2'-dione is found in Daphne oleoides and Edgeworthia chrysantha. MLS000574836 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1OC(OC2=CC=C3C=CC(=O)OC3=C2C2=C(O)C=CC3=C2OC(=O)C(OC2=CC=C4C=CC(=O)OC4=C2)=C3)C(O)C(O)C1O InChI=1S/C33H24O13/c1-14-27(37)28(38)29(39)33(41-14)44-20-9-4-16-6-11-24(36)45-30(16)26(20)25-19(34)8-3-17-12-22(32(40)46-31(17)25)42-18-7-2-15-5-10-23(35)43-21(15)13-18/h2-14,27-29,33-34,37-39H,1H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H24O13 |
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| Average Mass | 628.5420 Da |
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| Monoisotopic Mass | 628.12169 Da |
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| IUPAC Name | 7-hydroxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-8-{2-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2H-chromen-8-yl}-2H-chromen-2-one |
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| Traditional Name | 7-hydroxy-8-{2-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-8-yl}-3-[(2-oxochromen-7-yl)oxy]chromen-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1OC(OC2=CC=C3C=CC(=O)OC3=C2C2=C(O)C=CC3=C2OC(=O)C(OC2=CC=C4C=CC(=O)OC4=C2)=C3)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C33H24O13/c1-14-27(37)28(38)29(39)33(41-14)44-20-9-4-16-6-11-24(36)45-30(16)26(20)25-19(34)8-3-17-12-22(32(40)46-31(17)25)42-18-7-2-15-5-10-23(35)43-21(15)13-18/h2-14,27-29,33-34,37-39H,1H3 |
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| InChI Key | IKMYHRZEPWIULH-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Coumarins and derivatives |
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| Sub Class | Coumarin glycosides |
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| Direct Parent | Coumarin glycosides |
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| Alternative Parents | |
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| Substituents | - Coumarin-7-o-glycoside
- Coumarin o-glycoside
- Phenolic glycoside
- 7-hydroxycoumarin
- Hexose monosaccharide
- Hydroxycoumarin
- Diaryl ether
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Monosaccharide
- Pyran
- Oxane
- Heteroaromatic compound
- Lactone
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Ether
- Oxacycle
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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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