Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:49:42 UTC |
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Updated at | 2022-09-07 20:49:42 UTC |
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NP-MRD ID | NP0256106 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 14-(4-hydroperoxy-4-methylpent-2-en-1-ylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradecan-11-one |
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Description | 14-(4-Hydroperoxy-4-methylpent-2-en-1-ylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]Tetradecan-11-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 14-(4-Hydroperoxy-4-methylpent-2-en-1-ylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]Tetradecan-11-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)(OO)C=CC=C1COC(=O)C2C1CCC1(C)OC1CCC2=C InChI=1S/C20H28O5/c1-13-7-8-16-20(4,24-16)11-9-15-14(12-23-18(21)17(13)15)6-5-10-19(2,3)25-22/h5-6,10,15-17,22H,1,7-9,11-12H2,2-4H3 |
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Synonyms | Not Available |
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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 | 14-(4-hydroperoxy-4-methylpent-2-en-1-ylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradecan-11-one |
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Traditional Name | 14-(4-hydroperoxy-4-methylpent-2-en-1-ylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.0⁴,⁶]tetradecan-11-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(OO)C=CC=C1COC(=O)C2C1CCC1(C)OC1CCC2=C |
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InChI Identifier | InChI=1S/C20H28O5/c1-13-7-8-16-20(4,24-16)11-9-15-14(12-23-18(21)17(13)15)6-5-10-19(2,3)25-22/h5-6,10,15-17,22H,1,7-9,11-12H2,2-4H3 |
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InChI Key | LYNQLUCBGBCZBC-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Delta valerolactones |
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Direct Parent | Delta valerolactones |
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Alternative Parents | |
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Substituents | - Delta valerolactone
- Delta_valerolactone
- Oxane
- Carboxylic acid ester
- Hydroperoxide
- Carboxylic acid derivative
- Alkyl hydroperoxide
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Peroxol
- Oxacycle
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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