Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:41:47 UTC |
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Updated at | 2022-09-12 07:41:48 UTC |
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NP-MRD ID | NP0326278 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate |
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Description | (5-{[4,5-Dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate 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 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OCC1OC(OCCC2=CC=CC=C2)C(OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C(O)C1O InChI=1S/C26H32O12/c27-12-18-19(29)20(30)21(24(37-18)34-11-10-15-4-2-1-3-5-15)38-25-22(31)26(33,14-36-25)13-35-23(32)16-6-8-17(28)9-7-16/h1-9,18-22,24-25,27-31,33H,10-14H2 |
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Synonyms | Value | Source |
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(5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoic acid | Generator |
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Chemical Formula | C26H32O12 |
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Average Mass | 536.5300 Da |
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Monoisotopic Mass | 536.18938 Da |
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IUPAC Name | (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate |
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Traditional Name | (5-{[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OCCC2=CC=CC=C2)C(OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C(O)C1O |
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InChI Identifier | InChI=1S/C26H32O12/c27-12-18-19(29)20(30)21(24(37-18)34-11-10-15-4-2-1-3-5-15)38-25-22(31)26(33,14-36-25)13-35-23(32)16-6-8-17(28)9-7-16/h1-9,18-22,24-25,27-31,33H,10-14H2 |
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InChI Key | PBRJTYBOSTVXGS-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 | 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 | - P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Disaccharide
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Tertiary alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- 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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