| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 03:31:44 UTC |
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| Updated at | 2022-04-28 03:31:44 UTC |
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| NP-MRD ID | NP0058153 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Z-2,3-Dihydro-3-acetoxylinifolon |
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| Description | (3S,5Z)-2,6-dimethyl-4-oxo-9-(5-oxo-2,5-dihydrofuran-3-yl)non-5-en-3-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Z-2,3-Dihydro-3-acetoxylinifolon is found in Athanasia spp. Based on a literature review very few articles have been published on (3S,5Z)-2,6-dimethyl-4-oxo-9-(5-oxo-2,5-dihydrofuran-3-yl)non-5-en-3-yl acetate. |
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| Structure | CC(C)[C@H](OC(C)=O)C(=O)\C=C(\C)CCCC1=CC(=O)OC1 InChI=1S/C17H24O5/c1-11(2)17(22-13(4)18)15(19)8-12(3)6-5-7-14-9-16(20)21-10-14/h8-9,11,17H,5-7,10H2,1-4H3/b12-8-/t17-/m0/s1 |
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| Synonyms | | Value | Source |
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| (3S,5Z)-2,6-Dimethyl-4-oxo-9-(5-oxo-2,5-dihydrofuran-3-yl)non-5-en-3-yl acetic acid | Generator |
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| Chemical Formula | C17H24O5 |
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| Average Mass | 308.3740 Da |
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| Monoisotopic Mass | 308.16237 Da |
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| IUPAC Name | (3S,5Z)-2,6-dimethyl-4-oxo-9-(5-oxo-2,5-dihydrofuran-3-yl)non-5-en-3-yl acetate |
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| Traditional Name | (3S,5Z)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@H](OC(C)=O)C(=O)\C=C(\C)CCCC1=CC(=O)OC1 |
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| InChI Identifier | InChI=1S/C17H24O5/c1-11(2)17(22-13(4)18)15(19)8-12(3)6-5-7-14-9-16(20)21-10-14/h8-9,11,17H,5-7,10H2,1-4H3/b12-8-/t17-/m0/s1 |
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| InChI Key | PZQFQAIOCONHRH-UEOUDEGLSA-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 | | Species Name | Source | Reference |
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| Athanasia spp. | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohol esters |
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| Direct Parent | Fatty alcohol esters |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol ester
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enone
- Dihydrofuran
- Acryloyl-group
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic 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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