Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 22:43:30 UTC |
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Updated at | 2022-09-07 22:43:30 UTC |
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NP-MRD ID | NP0257568 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-hydroxy-10-methyl-4-[(2-methylbutanoyl)oxy]-3-methylidene-2-oxo-3ah,4h,7h,8h,11h,11ah-cyclodeca[b]furan-6-yl}methyl 2-methylbutanoate |
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Description | {7-Hydroxy-10-methyl-4-[(2-methylbutanoyl)oxy]-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-6-yl}methyl 2-methylbutanoate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. {7-Hydroxy-10-methyl-4-[(2-methylbutanoyl)oxy]-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-6-yl}methyl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)C(=O)OCC1=CC(OC(=O)C(C)CC)C2C(CC(C)=CCC1O)OC(=O)C2=C InChI=1S/C25H36O7/c1-7-15(4)23(27)30-13-18-12-21(31-24(28)16(5)8-2)22-17(6)25(29)32-20(22)11-14(3)9-10-19(18)26/h9,12,15-16,19-22,26H,6-8,10-11,13H2,1-5H3 |
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Synonyms | Value | Source |
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{7-hydroxy-10-methyl-4-[(2-methylbutanoyl)oxy]-3-methylidene-2-oxo-2H,3H,3ah,4H,7H,8H,11H,11ah-cyclodeca[b]furan-6-yl}methyl 2-methylbutanoic acid | Generator |
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Chemical Formula | C25H36O7 |
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Average Mass | 448.5560 Da |
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Monoisotopic Mass | 448.24610 Da |
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IUPAC Name | {7-hydroxy-10-methyl-4-[(2-methylbutanoyl)oxy]-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-6-yl}methyl 2-methylbutanoate |
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Traditional Name | {7-hydroxy-10-methyl-4-[(2-methylbutanoyl)oxy]-3-methylidene-2-oxo-3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-6-yl}methyl 2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)OCC1=CC(OC(=O)C(C)CC)C2C(CC(C)=CCC1O)OC(=O)C2=C |
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InChI Identifier | InChI=1S/C25H36O7/c1-7-15(4)23(27)30-13-18-12-21(31-24(28)16(5)8-2)22-17(6)25(29)32-20(22)11-14(3)9-10-19(18)26/h9,12,15-16,19-22,26H,6-8,10-11,13H2,1-5H3 |
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InChI Key | WGDZDLOKQJMYCF-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 germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene 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 | Germacranolides and derivatives |
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Alternative Parents | |
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Substituents | - Germacranolide
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Gamma butyrolactone
- Fatty acyl
- Tetrahydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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