Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:32:03 UTC |
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Updated at | 2022-09-07 21:32:03 UTC |
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NP-MRD ID | NP0256639 |
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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-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
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Description | Scolochinenoside B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [(2r,3s,4s,5r,6s)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate is found in Scolopia chinensis. Based on a literature review very few articles have been published on Scolochinenoside B. |
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Structure | CC(=O)C1=CC=C(O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C21H22O9/c1-11(22)12-4-8-15(9-5-12)29-21-19(26)18(25)17(24)16(30-21)10-28-20(27)13-2-6-14(23)7-3-13/h2-9,16-19,21,23-26H,10H2,1H3/t16-,17-,18+,19-,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H22O9 |
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Average Mass | 418.3980 Da |
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Monoisotopic Mass | 418.12638 Da |
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IUPAC Name | [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=CC=C(O[C@@H]2O[C@H](COC(=O)C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
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InChI Identifier | InChI=1S/C21H22O9/c1-11(22)12-4-8-15(9-5-12)29-21-19(26)18(25)17(24)16(30-21)10-28-20(27)13-2-6-14(23)7-3-13/h2-9,16-19,21,23-26H,10H2,1H3/t16-,17-,18+,19-,21-/m1/s1 |
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InChI Key | HCJAUKQCYUHSKC-GQUPQBGVSA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Alkyl-phenylketone
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- O-glycosyl compound
- Benzoate ester
- Acetophenone
- Benzoic acid or derivatives
- Phenylketone
- Phenoxy compound
- Benzoyl
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Acetal
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- 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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