Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 21:25:12 UTC |
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Updated at | 2022-09-05 21:25:12 UTC |
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NP-MRD ID | NP0220184 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate |
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Description | 14-Hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]Octadecan-4-yl butanoate belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate is found in Briareum asbestinum. 14-Hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]Octadecan-4-yl butanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCC(=O)OC1(C)CCC2C3C4OC(CC(=C)C(CCC4(C)OC(=O)C2C)OO)C13 InChI=1S/C24H36O7/c1-6-7-18(25)29-23(4)10-8-15-14(3)22(26)30-24(5)11-9-16(31-27)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,27H,2,6-12H2,1,3-5H3 |
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Synonyms | Value | Source |
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14-Hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0,.0,]octadecan-4-yl butanoic acid | Generator | 14-Hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoic acid | Generator |
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Chemical Formula | C24H36O7 |
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Average Mass | 436.5450 Da |
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Monoisotopic Mass | 436.24610 Da |
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IUPAC Name | 14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate |
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Traditional Name | 14-hydroperoxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl butanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)OC1(C)CCC2C3C4OC(CC(=C)C(CCC4(C)OC(=O)C2C)OO)C13 |
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InChI Identifier | InChI=1S/C24H36O7/c1-6-7-18(25)29-23(4)10-8-15-14(3)22(26)30-24(5)11-9-16(31-27)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,27H,2,6-12H2,1,3-5H3 |
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InChI Key | MRBZRDGTPZIYOC-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 lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
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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 | Not Available |
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Direct Parent | Lactones |
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Alternative Parents | |
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Substituents | - Caprolactone
- Fatty acid ester
- Oxepane
- Dicarboxylic acid or derivatives
- Fatty acyl
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Hydroperoxide
- Ether
- Alkyl hydroperoxide
- Dialkyl ether
- Carboxylic acid derivative
- Peroxol
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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