| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 12:44:05 UTC |
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| Updated at | 2022-09-03 12:44:05 UTC |
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| NP-MRD ID | NP0175309 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate |
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| Description | 15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]Pentadec-13-en-9-yl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-5h-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate is found in Munronia pinnata. 15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]Pentadec-13-en-9-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(=O)OC1C2OC(=O)C=CC(C)(C3CC(=O)OC3(C)C)C2C(=C)C23OC2CC(C2=CC(O)OC2=O)C13C InChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,19,21-23,31H,1,10-11H2,2-6H3 |
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| Synonyms | | Value | Source |
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| 15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0,.0,]pentadec-13-en-9-yl acetic acid | Generator | | 15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetic acid | Generator |
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| Chemical Formula | C28H32O10 |
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| Average Mass | 528.5540 Da |
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| Monoisotopic Mass | 528.19955 Da |
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| IUPAC Name | 15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate |
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| Traditional Name | 15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-(5-hydroxy-2-oxo-5H-furan-3-yl)-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1C2OC(=O)C=CC(C)(C3CC(=O)OC3(C)C)C2C(=C)C23OC2CC(C2=CC(O)OC2=O)C13C |
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| InChI Identifier | InChI=1S/C28H32O10/c1-12-21-22(35-18(30)7-8-26(21,5)16-11-20(32)38-25(16,3)4)23(34-13(2)29)27(6)15(10-17-28(12,27)37-17)14-9-19(31)36-24(14)33/h7-9,15-17,19,21-23,31H,1,10-11H2,2-6H3 |
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| InChI Key | HEZRGKNYFJXOKF-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- 2-furanone
- Gamma butyrolactone
- Oxane
- Dihydrofuran
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- 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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