Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 11:06:59 UTC |
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Updated at | 2022-09-06 11:06:59 UTC |
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NP-MRD ID | NP0230613 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4-[(2s)-2-[(acetyloxy)methyl]oxiran-2-yl]-3-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate |
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Description | {4-[(2S)-2-[(acetyloxy)methyl]oxiran-2-yl]-3-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. {4-[(2s)-2-[(acetyloxy)methyl]oxiran-2-yl]-3-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate is found in Arnica sachalinensis and Calea ternifolia. Based on a literature review very few articles have been published on {4-[(2S)-2-[(acetyloxy)methyl]oxiran-2-yl]-3-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate. |
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Structure | CC(C)C(=O)OCC1=CC=C(C(OC(=O)C(C)C)=C1)[C@@]1(COC(C)=O)CO1 InChI=1S/C20H26O7/c1-12(2)18(22)24-9-15-6-7-16(17(8-15)27-19(23)13(3)4)20(11-26-20)10-25-14(5)21/h6-8,12-13H,9-11H2,1-5H3/t20-/m1/s1 |
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Synonyms | Value | Source |
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{4-[(2S)-2-[(acetyloxy)methyl]oxiran-2-yl]-3-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoic acid | Generator |
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Chemical Formula | C20H26O7 |
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Average Mass | 378.4210 Da |
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Monoisotopic Mass | 378.16785 Da |
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IUPAC Name | {4-[(2S)-2-[(acetyloxy)methyl]oxiran-2-yl]-3-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate |
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Traditional Name | {4-[(2S)-2-[(acetyloxy)methyl]oxiran-2-yl]-3-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)OCC1=CC=C(C(OC(=O)C(C)C)=C1)[C@@]1(COC(C)=O)CO1 |
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InChI Identifier | InChI=1S/C20H26O7/c1-12(2)18(22)24-9-15-6-7-16(17(8-15)27-19(23)13(3)4)20(11-26-20)10-25-14(5)21/h6-8,12-13H,9-11H2,1-5H3/t20-/m1/s1 |
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InChI Key | GNSAULLIHSQGMM-HXUWFJFHSA-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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Benzyloxycarbonyl
- Phenol ester
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Monocyclic benzene moiety
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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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