| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:39:16 UTC |
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| Updated at | 2022-09-12 14:39:17 UTC |
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| NP-MRD ID | NP0329853 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2e)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-en-1-yl acetate |
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| Description | Acetic acid 4-[2,4,6-trihydroxy-3-(1-oxo-2-methylpropyl)phenyl]-2-methyl-2-butenyl ester belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (2e)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-en-1-yl acetate is found in Helichrysum asperum and Helichrysum caespititium. Based on a literature review very few articles have been published on Acetic acid 4-[2,4,6-trihydroxy-3-(1-oxo-2-methylpropyl)phenyl]-2-methyl-2-butenyl ester. |
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| Structure | CC(C)C(=O)C1=C(O)C(C\C=C(/C)COC(C)=O)=C(O)C=C1O InChI=1S/C17H22O6/c1-9(2)16(21)15-14(20)7-13(19)12(17(15)22)6-5-10(3)8-23-11(4)18/h5,7,9,19-20,22H,6,8H2,1-4H3/b10-5+ |
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| Synonyms | | Value | Source |
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| Acetate 4-[2,4,6-trihydroxy-3-(1-oxo-2-methylpropyl)phenyl]-2-methyl-2-butenyl ester | Generator |
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| Chemical Formula | C17H22O6 |
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| Average Mass | 322.3570 Da |
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| Monoisotopic Mass | 322.14164 Da |
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| IUPAC Name | (2E)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-en-1-yl acetate |
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| Traditional Name | (2E)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-en-1-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(=O)C1=C(O)C(C\C=C(/C)COC(C)=O)=C(O)C=C1O |
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| InChI Identifier | InChI=1S/C17H22O6/c1-9(2)16(21)15-14(20)7-13(19)12(17(15)22)6-5-10(3)8-23-11(4)18/h5,7,9,19-20,22H,6,8H2,1-4H3/b10-5+ |
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| InChI Key | WHQQRQUYKZUAEE-BJMVGYQFSA-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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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 | Carbonyl compounds |
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| Direct Parent | Alkyl-phenylketones |
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| Alternative Parents | |
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| Substituents | - Alkyl-phenylketone
- Acylphloroglucinol derivative
- Benzenetriol
- Phloroglucinol derivative
- Phenylpropane
- Aryl alkyl ketone
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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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