Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 23:22:47 UTC |
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Updated at | 2022-09-02 23:22:47 UTC |
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NP-MRD ID | NP0164492 |
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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)-3,4-dihydroxy-5-{[3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate |
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Description | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-{[3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate 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. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-{[3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate. |
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Structure | COC1=CC=C(O)C(C=CC(=O)OC[C@H]2O[C@@H](OC3=CC=C(O)C=C3)[C@H](OC(=O)C=CC3=CC(OC)=CC=C3O)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C32H32O13/c1-40-22-9-11-24(34)18(15-22)3-13-27(36)42-17-26-29(38)30(39)31(32(44-26)43-21-7-5-20(33)6-8-21)45-28(37)14-4-19-16-23(41-2)10-12-25(19)35/h3-16,26,29-35,38-39H,17H2,1-2H3/t26-,29-,30+,31-,32-/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4S,5R,6S)-3,4-Dihydroxy-5-{[3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C32H32O13 |
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Average Mass | 624.5950 Da |
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Monoisotopic Mass | 624.18429 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(O)C(C=CC(=O)OC[C@H]2O[C@@H](OC3=CC=C(O)C=C3)[C@H](OC(=O)C=CC3=CC(OC)=CC=C3O)[C@@H](O)[C@@H]2O)=C1 |
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InChI Identifier | InChI=1S/C32H32O13/c1-40-22-9-11-24(34)18(15-22)3-13-27(36)42-17-26-29(38)30(39)31(32(44-26)43-21-7-5-20(33)6-8-21)45-28(37)14-4-19-16-23(41-2)10-12-25(19)35/h3-16,26,29-35,38-39H,17H2,1-2H3/t26-,29-,30+,31-,32-/m1/s1 |
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InChI Key | VZMAYTGBKKDAOI-GEBXWWPGSA-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 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
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Hydroxycinnamic acid
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Methoxyphenol
- 4-alkoxyphenol
- Phenoxy compound
- Methoxybenzene
- Styrene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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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