Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 22:22:58 UTC |
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Updated at | 2022-09-02 22:22:58 UTC |
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NP-MRD ID | NP0163669 |
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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-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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Description | {3,4,5-Trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. {3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate is found in Alangium chinense. {3,4,5-Trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OCC1=CC=CC=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C20H22O11/c21-7-9-3-1-2-4-13(9)30-20-18(27)17(26)16(25)14(31-20)8-29-19(28)10-5-11(22)15(24)12(23)6-10/h1-6,14,16-18,20-27H,7-8H2 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C20H22O11 |
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Average Mass | 438.3850 Da |
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Monoisotopic Mass | 438.11621 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | {3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OCC1=CC=CC=C1OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C20H22O11/c21-7-9-3-1-2-4-13(9)30-20-18(27)17(26)16(25)14(31-20)8-29-19(28)10-5-11(22)15(24)12(23)6-10/h1-6,14,16-18,20-27H,7-8H2 |
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InChI Key | SZACRFHIGIHNTF-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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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 | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Phenolic glycoside
- Glycosyl compound
- 1-naphthol
- O-glycosyl compound
- Naphthalene
- Acetophenone
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Acetal
- Organoheterocyclic compound
- Ether
- Oxacycle
- Polyol
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- 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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