Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 06:07:08 UTC |
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Updated at | 2022-09-12 06:07:08 UTC |
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NP-MRD ID | NP0325394 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{[(2r,3s,4s,5r,6s)-6-[(7,8-dihydroxy-2-oxochromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid |
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Description | 7,8-Dihydroxycoumarin-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside 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. 3-{[(2r,3s,4s,5r,6s)-6-[(7,8-dihydroxy-2-oxochromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid is found in Tetraphis pellucida. Based on a literature review very few articles have been published on 7,8-Dihydroxycoumarin-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside. |
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Structure | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C3C=CC(=O)OC3=C(O)C(O)=C2)[C@@H]1O InChI=1S/C18H18O13/c19-7-3-8(6-1-2-11(22)31-17(6)13(7)24)29-18-16(27)15(26)14(25)9(30-18)5-28-12(23)4-10(20)21/h1-3,9,14-16,18-19,24-27H,4-5H2,(H,20,21)/t9-,14-,15+,16-,18-/m1/s1 |
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Synonyms | Value | Source |
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7,8-Dihydroxycoumarin-5-yl 6-O-(carboxyacetyl)-b-D-glucopyranoside | Generator | 7,8-Dihydroxycoumarin-5-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside | Generator |
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Chemical Formula | C18H18O13 |
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Average Mass | 442.3290 Da |
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Monoisotopic Mass | 442.07474 Da |
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IUPAC Name | 3-{[(2R,3S,4S,5R,6S)-6-[(7,8-dihydroxy-2-oxo-2H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid |
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Traditional Name | 3-{[(2R,3S,4S,5R,6S)-6-[(7,8-dihydroxy-2-oxochromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C3C=CC(=O)OC3=C(O)C(O)=C2)[C@@H]1O |
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InChI Identifier | InChI=1S/C18H18O13/c19-7-3-8(6-1-2-11(22)31-17(6)13(7)24)29-18-16(27)15(26)14(25)9(30-18)5-28-12(23)4-10(20)21/h1-3,9,14-16,18-19,24-27H,4-5H2,(H,20,21)/t9-,14-,15+,16-,18-/m1/s1 |
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InChI Key | ALGRXJNDUINCPU-DLACZOMZSA-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 o-glycoside
- Coumarin-5-o-glycoside
- Phenolic glycoside
- 7,8-dihydroxycoumarin
- 7-hydroxycoumarin
- Hydroxycoumarin
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- 1,3-dicarbonyl compound
- Pyran
- Oxane
- Benzenoid
- Monosaccharide
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Carboxylic acid
- Polyol
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organic oxygen 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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