Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:32:13 UTC |
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Updated at | 2022-09-12 04:32:13 UTC |
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NP-MRD ID | NP0324451 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,3as,5r,6s,7s,8s,8ar)-7-[(2e)-but-2-enoyl]-5,7-dihydroxy-3,6-dimethyl-2-oxo-hexahydro-3h-cyclohepta[b]furan-8-yl (2e)-2-methylbut-2-enoate |
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Description | (3R,3aS,5R,6S,7S,8S,8aR)-7-[(2E)-but-2-enoyl]-5,7-dihydroxy-3,6-dimethyl-2-oxo-octahydro-2H-cyclohepta[b]furan-8-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (3r,3as,5r,6s,7s,8s,8ar)-7-[(2e)-but-2-enoyl]-5,7-dihydroxy-3,6-dimethyl-2-oxo-hexahydro-3h-cyclohepta[b]furan-8-yl (2e)-2-methylbut-2-enoate is found in Ratibida columnifera. Based on a literature review very few articles have been published on (3R,3aS,5R,6S,7S,8S,8aR)-7-[(2E)-but-2-enoyl]-5,7-dihydroxy-3,6-dimethyl-2-oxo-octahydro-2H-cyclohepta[b]furan-8-yl (2E)-2-methylbut-2-enoate. |
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Structure | C\C=C\C(=O)[C@]1(O)[C@@H](C)[C@H](O)C[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]1OC(=O)C(\C)=C\C InChI=1S/C20H28O7/c1-6-8-15(22)20(25)12(5)14(21)9-13-11(4)19(24)26-16(13)17(20)27-18(23)10(3)7-2/h6-8,11-14,16-17,21,25H,9H2,1-5H3/b8-6+,10-7+/t11-,12+,13+,14-,16-,17+,20-/m1/s1 |
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Synonyms | Value | Source |
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(3R,3AS,5R,6S,7S,8S,8ar)-7-[(2E)-but-2-enoyl]-5,7-dihydroxy-3,6-dimethyl-2-oxo-octahydro-2H-cyclohepta[b]furan-8-yl (2E)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C20H28O7 |
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Average Mass | 380.4370 Da |
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Monoisotopic Mass | 380.18350 Da |
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IUPAC Name | (3R,3aS,5R,6S,7S,8S,8aR)-7-[(2E)-but-2-enoyl]-5,7-dihydroxy-3,6-dimethyl-2-oxo-octahydro-2H-cyclohepta[b]furan-8-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (3R,3aS,5R,6S,7S,8S,8aR)-7-[(2E)-but-2-enoyl]-5,7-dihydroxy-3,6-dimethyl-2-oxo-hexahydro-3H-cyclohepta[b]furan-8-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\C(=O)[C@]1(O)[C@@H](C)[C@H](O)C[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]1OC(=O)C(\C)=C\C |
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InChI Identifier | InChI=1S/C20H28O7/c1-6-8-15(22)20(25)12(5)14(21)9-13-11(4)19(24)26-16(13)17(20)27-18(23)10(3)7-2/h6-8,11-14,16-17,21,25H,9H2,1-5H3/b8-6+,10-7+/t11-,12+,13+,14-,16-,17+,20-/m1/s1 |
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InChI Key | FOOMGPWPPFKITL-INUUIOMRSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Sesquiterpenoid
- Xanthane sesquiterpenoid
- Fatty acid ester
- Gamma butyrolactone
- Cyclitol or derivatives
- Dicarboxylic acid or derivatives
- Fatty acyl
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Acryloyl-group
- Alpha,beta-unsaturated carboxylic ester
- Alpha,beta-unsaturated ketone
- Enone
- Alpha-hydroxy ketone
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxide
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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