Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 12:49:47 UTC |
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Updated at | 2022-09-04 12:49:47 UTC |
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NP-MRD ID | NP0195049 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-(acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4h,5h,8h,9h-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate |
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Description | 8-(Acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-2H,4H,5H,8H,9H,10H-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 8-(acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4h,5h,8h,9h-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate is found in Rolandra fruticosa. 8-(Acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-2H,4H,5H,8H,9H,10H-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC(C)(O)C=C2OC(=O)C(CO)=C2C(CC(C)=C1)OC(=O)C(C)=C InChI=1S/C21H26O8/c1-11(2)19(24)28-16-7-12(3)6-14(27-13(4)23)8-21(5,26)9-17-18(16)15(10-22)20(25)29-17/h6,9,14,16,22,26H,1,7-8,10H2,2-5H3 |
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Synonyms | Value | Source |
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8-(Acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-2H,4H,5H,8H,9H,10H-cyclodeca[b]furan-4-yl 2-methylprop-2-enoic acid | Generator |
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Chemical Formula | C21H26O8 |
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Average Mass | 406.4310 Da |
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Monoisotopic Mass | 406.16277 Da |
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IUPAC Name | 8-(acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-2H,4H,5H,8H,9H,10H-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate |
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Traditional Name | 8-(acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4H,5H,8H,9H-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC(C)(O)C=C2OC(=O)C(CO)=C2C(CC(C)=C1)OC(=O)C(C)=C |
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InChI Identifier | InChI=1S/C21H26O8/c1-11(2)19(24)28-16-7-12(3)6-14(27-13(4)23)8-21(5,26)9-17-18(16)15(10-22)20(25)29-17/h6,9,14,16,22,26H,1,7-8,10H2,2-5H3 |
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InChI Key | GDVYNDCBHXBMIJ-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 | |
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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
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Tricarboxylic acid or derivatives
- 2-furanone
- Dihydrofuran
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- 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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