Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 06:29:32 UTC |
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Updated at | 2022-09-05 06:29:32 UTC |
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NP-MRD ID | NP0209184 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[(2-oxo-5h-furan-3-yl)methoxy]oxan-2-yl}methyl 3,4-dihydroxybenzoate |
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Description | {3,4,5-Trihydroxy-6-[(2-oxo-2,5-dihydrofuran-3-yl)methoxy]oxan-2-yl}methyl 3,4-dihydroxybenzoate 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. {3,4,5-trihydroxy-6-[(2-oxo-5h-furan-3-yl)methoxy]oxan-2-yl}methyl 3,4-dihydroxybenzoate is found in Cibotium barometz. {3,4,5-Trihydroxy-6-[(2-oxo-2,5-dihydrofuran-3-yl)methoxy]oxan-2-yl}methyl 3,4-dihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(COC(=O)C2=CC=C(O)C(O)=C2)OC(OCC2=CCOC2=O)C(O)C1O InChI=1S/C18H20O11/c19-10-2-1-8(5-11(10)20)16(24)27-7-12-13(21)14(22)15(23)18(29-12)28-6-9-3-4-26-17(9)25/h1-3,5,12-15,18-23H,4,6-7H2 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(2-oxo-2,5-dihydrofuran-3-yl)methoxy]oxan-2-yl}methyl 3,4-dihydroxybenzoic acid | Generator |
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Chemical Formula | C18H20O11 |
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Average Mass | 412.3470 Da |
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Monoisotopic Mass | 412.10056 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(2-oxo-2,5-dihydrofuran-3-yl)methoxy]oxan-2-yl}methyl 3,4-dihydroxybenzoate |
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Traditional Name | {3,4,5-trihydroxy-6-[(2-oxo-5H-furan-3-yl)methoxy]oxan-2-yl}methyl 3,4-dihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(COC(=O)C2=CC=C(O)C(O)=C2)OC(OCC2=CCOC2=O)C(O)C1O |
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InChI Identifier | InChI=1S/C18H20O11/c19-10-2-1-8(5-11(10)20)16(24)27-7-12-13(21)14(22)15(23)18(29-12)28-6-9-3-4-26-17(9)25/h1-3,5,12-15,18-23H,4,6-7H2 |
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InChI Key | MPWNIHQZXAKHOM-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 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 | - P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Catechol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Monosaccharide
- Oxane
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Alcohol
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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