Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 15:03:46 UTC |
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Updated at | 2022-09-02 15:03:46 UTC |
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NP-MRD ID | NP0157637 |
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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-[3-(3-oxo-1h-2-benzofuran-1-yl)propoxy]oxan-2-yl}methyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate |
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Description | {3,4,5-Trihydroxy-6-[3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)propoxy]oxan-2-yl}methyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. {3,4,5-trihydroxy-6-[3-(3-oxo-1h-2-benzofuran-1-yl)propoxy]oxan-2-yl}methyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate is found in Gentiana pyrenaica. {3,4,5-Trihydroxy-6-[3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)propoxy]oxan-2-yl}methyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C(O)C(=O)OCC1OC(OCCCC2OC(=O)C3=CC=CC=C23)C(O)C(O)C1O InChI=1S/C26H30O12/c1-34-18-11-13(8-9-16(18)27)20(28)25(33)36-12-19-21(29)22(30)23(31)26(38-19)35-10-4-7-17-14-5-2-3-6-15(14)24(32)37-17/h2-3,5-6,8-9,11,17,19-23,26-31H,4,7,10,12H2,1H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)propoxy]oxan-2-yl}methyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid | Generator |
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Chemical Formula | C26H30O12 |
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Average Mass | 534.5140 Da |
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Monoisotopic Mass | 534.17373 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[3-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)propoxy]oxan-2-yl}methyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate |
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Traditional Name | {3,4,5-trihydroxy-6-[3-(3-oxo-1H-2-benzofuran-1-yl)propoxy]oxan-2-yl}methyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C(O)C(=O)OCC1OC(OCCCC2OC(=O)C3=CC=CC=C23)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C26H30O12/c1-34-18-11-13(8-9-16(18)27)20(28)25(33)36-12-19-21(29)22(30)23(31)26(38-19)35-10-4-7-17-14-5-2-3-6-15(14)24(32)37-17/h2-3,5-6,8-9,11,17,19-23,26-31H,4,7,10,12H2,1H3 |
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InChI Key | BBUADAPAOUAEGC-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Isobenzofuranone
- Benzofuranone
- Methoxyphenol
- Phthalide
- Isocoumaran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Dicarboxylic acid or derivatives
- Oxane
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Ether
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Aromatic alcohol
- Hydrocarbon derivative
- 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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