| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 11:32:10 UTC |
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| Updated at | 2022-09-10 11:32:11 UTC |
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| NP-MRD ID | NP0299611 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-6-oxocyclohex-2-ene-1-carbonyl 2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate |
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| Description | 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl (1R)-6-oxocyclohex-2-ene-1-carboxylate 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. (1r)-6-oxocyclohex-2-ene-1-carbonyl 2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is found in Populus balsamifera and Salix purpurea. Based on a literature review very few articles have been published on 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl (1R)-6-oxocyclohex-2-ene-1-carboxylate. |
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| Structure | OC[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)OC(=O)[C@@H]2C=CCCC2=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C20H22O10/c21-9-14-15(23)16(24)17(25)20(29-14)28-13-8-4-2-6-11(13)19(27)30-18(26)10-5-1-3-7-12(10)22/h1-2,4-6,8,10,14-17,20-21,23-25H,3,7,9H2/t10-,14-,15-,16+,17-,20-/m1/s1 |
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| Synonyms | | Value | Source |
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| 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl (1R)-6-oxocyclohex-2-ene-1-carboxylic acid | Generator |
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| Chemical Formula | C20H22O10 |
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| Average Mass | 422.3860 Da |
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| Monoisotopic Mass | 422.12130 Da |
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| IUPAC Name | (1R)-6-oxocyclohex-2-ene-1-carbonyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate |
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| Traditional Name | (1R)-6-oxocyclohex-2-ene-1-carbonyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | OC[C@H]1O[C@@H](OC2=CC=CC=C2C(=O)OC(=O)[C@@H]2C=CCCC2=O)[C@H](O)[C@@H](O)[C@@H]1O |
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| InChI Identifier | InChI=1S/C20H22O10/c21-9-14-15(23)16(24)17(25)20(29-14)28-13-8-4-2-6-11(13)19(27)30-18(26)10-5-1-3-7-12(10)22/h1-2,4-6,8,10,14-17,20-21,23-25H,3,7,9H2/t10-,14-,15-,16+,17-,20-/m1/s1 |
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| InChI Key | RCJQRJXIQCHVDY-YVBYILNMSA-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
- Hexose monosaccharide
- O-glycosyl compound
- Benzyloxycarbonyl
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Phenol ether
- Cyclohexenone
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Monosaccharide
- Benzenoid
- Oxane
- 1,3-dicarbonyl compound
- Carboxylic acid anhydride
- Ketone
- Cyclic ketone
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Alcohol
- Carbonyl group
- Organic oxide
- Primary alcohol
- 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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