Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 22:36:17 UTC |
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Updated at | 2022-09-05 22:36:17 UTC |
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NP-MRD ID | NP0221115 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methyl-9-(5-oxo-2h-furan-3-yl)nona-2,6-dienoic acid |
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Description | 2-(5-Hydroxy-4-methylpent-3-en-1-yl)-6-methyl-9-(5-oxo-2,5-dihydrofuran-3-yl)nona-2,6-dienoic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2-(5-Hydroxy-4-methylpent-3-en-1-yl)-6-methyl-9-(5-oxo-2,5-dihydrofuran-3-yl)nona-2,6-dienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CO)=CCCC(=CCCC(C)=CCCC1=CC(=O)OC1)C(O)=O InChI=1S/C20H28O5/c1-15(6-3-9-17-12-19(22)25-14-17)7-4-10-18(20(23)24)11-5-8-16(2)13-21/h6,8,10,12,21H,3-5,7,9,11,13-14H2,1-2H3,(H,23,24) |
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Synonyms | Value | Source |
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2-(5-Hydroxy-4-methylpent-3-en-1-yl)-6-methyl-9-(5-oxo-2,5-dihydrofuran-3-yl)nona-2,6-dienoate | Generator |
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Chemical Formula | C20H28O5 |
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Average Mass | 348.4390 Da |
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Monoisotopic Mass | 348.19367 Da |
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IUPAC Name | 2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methyl-9-(5-oxo-2,5-dihydrofuran-3-yl)nona-2,6-dienoic acid |
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Traditional Name | 2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CO)=CCCC(=CCCC(C)=CCCC1=CC(=O)OC1)C(O)=O |
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InChI Identifier | InChI=1S/C20H28O5/c1-15(6-3-9-17-12-19(22)25-14-17)7-4-10-18(20(23)24)11-5-8-16(2)13-21/h6,8,10,12,21H,3-5,7,9,11,13-14H2,1-2H3,(H,23,24) |
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InChI Key | ADBUIFPZNQVMPU-UHFFFAOYSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- 2-furanone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Primary alcohol
- Organooxygen compound
- 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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