| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:08:26 UTC |
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| Updated at | 2022-04-28 10:08:26 UTC |
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| NP-MRD ID | NP0065966 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-Senecioyl-4-[1-angeloyloxyethyl]-phenol |
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| Description | (1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 2-Senecioyl-4-[1-angeloyloxyethyl]-phenol is found in Trichogonia grazielae. Based on a literature review very few articles have been published on (1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl (2Z)-2-methylbut-2-enoate. |
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| Structure | C\C=C(\C)C(=O)O[C@@H](C)C1=CC(C(=O)C=C(C)C)=C(O)C=C1 InChI=1S/C18H22O4/c1-6-12(4)18(21)22-13(5)14-7-8-16(19)15(10-14)17(20)9-11(2)3/h6-10,13,19H,1-5H3/b12-6-/t13-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S)-1-[4-Hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl (2Z)-2-methylbut-2-enoic acid | Generator |
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| Chemical Formula | C18H22O4 |
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| Average Mass | 302.3700 Da |
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| Monoisotopic Mass | 302.15181 Da |
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| IUPAC Name | (1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl (2Z)-2-methylbut-2-enoate |
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| Traditional Name | (1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethyl (2Z)-2-methylbut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | C\C=C(\C)C(=O)O[C@@H](C)C1=CC(C(=O)C=C(C)C)=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C18H22O4/c1-6-12(4)18(21)22-13(5)14-7-8-16(19)15(10-14)17(20)9-11(2)3/h6-10,13,19H,1-5H3/b12-6-/t13-/m0/s1 |
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| InChI Key | OFSBFWXBNNYYOG-TZQNSNDFSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzyloxycarbonyls |
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| Direct Parent | Benzyloxycarbonyls |
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| Alternative Parents | |
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| Substituents | - Benzyloxycarbonyl
- Aryl ketone
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Fatty acyl
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enone
- Acryloyl-group
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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