Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 06:55:39 UTC |
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Updated at | 2022-09-05 06:55:39 UTC |
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NP-MRD ID | NP0209493 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5r,6s)-6-{[(3ar,4ar,5r,9as)-5,8-dimethyl-3-methylidene-2,9-dioxo-3ah,4h,4ah,6h,7h,9ah-azuleno[6,5-b]furan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
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Description | [(2R,3S,4S,5R,6S)-6-{[(3aR,4aR,5R,9aS)-5,8-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-azuleno[6,5-b]furan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-{[(3aR,4aR,5R,9aS)-5,8-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-azuleno[6,5-b]furan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate. |
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Structure | CC(=O)OC[C@H]1O[C@@H](O[C@]2(C)CCC3=C(C)C(=O)[C@H]4OC(=O)C(=C)[C@H]4C[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C23H30O10/c1-9-12-5-6-23(4,14(12)7-13-10(2)21(29)32-20(13)16(9)25)33-22-19(28)18(27)17(26)15(31-22)8-30-11(3)24/h13-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t13-,14-,15-,17-,18+,19-,20+,22+,23-/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4S,5R,6S)-6-{[(3ar,4ar,5R,9as)-5,8-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3ah,4H,4ah,5H,6H,7H,9H,9ah-azuleno[6,5-b]furan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C23H30O10 |
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Average Mass | 466.4830 Da |
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Monoisotopic Mass | 466.18390 Da |
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IUPAC Name | [(2R,3S,4S,5R,6S)-6-{[(3aR,4aR,5R,9aS)-5,8-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-azuleno[6,5-b]furan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
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Traditional Name | [(2R,3S,4S,5R,6S)-6-{[(3aR,4aR,5R,9aS)-5,8-dimethyl-3-methylidene-2,9-dioxo-3aH,4H,4aH,6H,7H,9aH-azuleno[6,5-b]furan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@H]1O[C@@H](O[C@]2(C)CCC3=C(C)C(=O)[C@H]4OC(=O)C(=C)[C@H]4C[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C23H30O10/c1-9-12-5-6-23(4,14(12)7-13-10(2)21(29)32-20(13)16(9)25)33-22-19(28)18(27)17(26)15(31-22)8-30-11(3)24/h13-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t13-,14-,15-,17-,18+,19-,20+,22+,23-/m1/s1 |
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InChI Key | YLTCOJRPOUIKMB-YQFVMWFNSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-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 | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - O-glycosyl compound
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Tetrahydrofuran
- Enoate ester
- Lactone
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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