Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 10:47:35 UTC |
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Updated at | 2022-09-04 10:47:35 UTC |
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NP-MRD ID | NP0193376 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,4s,7r,8r)-4,7-dihydroxy-7-[(1r)-1-hydroxyethyl]-3-[(1e,3e,5e)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate |
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Description | (3R,4S,7R,8R)-4,7-dihydroxy-7-[(1R)-1-hydroxyethyl]-3-[(3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]Octan-8-yl acetate belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on (3R,4S,7R,8R)-4,7-dihydroxy-7-[(1R)-1-hydroxyethyl]-3-[(3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]Octan-8-yl acetate. |
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Structure | COC1=CC(=O)OC(\C=C\C=C\C=C\[C@H]2OC3(C)[C@H](OC(C)=O)C(C)(O[C@]3(O)[C@@H](C)O)[C@H]2O)=C1C InChI=1S/C25H32O10/c1-14-17(33-20(28)13-19(14)31-6)11-9-7-8-10-12-18-21(29)23(4)22(32-16(3)27)24(5,34-18)25(30,35-23)15(2)26/h7-13,15,18,21-22,26,29-30H,1-6H3/b8-7+,11-9+,12-10+/t15-,18-,21+,22-,23?,24?,25-/m1/s1 |
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Synonyms | Value | Source |
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(3R,4S,7R,8R)-4,7-Dihydroxy-7-[(1R)-1-hydroxyethyl]-3-[(3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetic acid | Generator |
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Chemical Formula | C25H32O10 |
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Average Mass | 492.5210 Da |
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Monoisotopic Mass | 492.19955 Da |
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IUPAC Name | (3R,4S,7R,8R)-4,7-dihydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate |
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Traditional Name | (3R,4S,7R,8R)-4,7-dihydroxy-7-[(1R)-1-hydroxyethyl]-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)OC(\C=C\C=C\C=C\[C@H]2OC3(C)[C@H](OC(C)=O)C(C)(O[C@]3(O)[C@@H](C)O)[C@H]2O)=C1C |
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InChI Identifier | InChI=1S/C25H32O10/c1-14-17(33-20(28)13-19(14)31-6)11-9-7-8-10-12-18-21(29)23(4)22(32-16(3)27)24(5,34-18)25(30,35-23)15(2)26/h7-13,15,18,21-22,26,29-30H,1-6H3/b8-7+,11-9+,12-10+/t15-,18-,21+,22-,23?,24?,25-/m1/s1 |
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InChI Key | OSLLNECGPXNXCT-DXULFDEVSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | C-glycosyl compounds |
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Alternative Parents | |
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Substituents | - C-glycosyl compound
- Pyranone
- Dioxepane
- Alkyl aryl ether
- 1,4-dioxepane
- Pyran
- Oxane
- Monosaccharide
- Heteroaromatic compound
- Vinylogous ester
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- 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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