Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:46:08 UTC |
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Updated at | 2022-09-09 23:46:08 UTC |
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NP-MRD ID | NP0292302 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.1⁴,⁷]pentadec-7(15)-ene-2,6,12-trione |
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Description | 1-Hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.1⁴,⁷]Pentadec-7(15)-ene-2,6,12-trione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 1-hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.1⁴,⁷]pentadec-7(15)-ene-2,6,12-trione is found in Antillogorgia bipinnata. 1-Hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.1⁴,⁷]Pentadec-7(15)-ene-2,6,12-trione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(=O)C2OC1(O)C(=O)C(C1OC(=O)C(CCC2C(C)=C)=C1)C(C)=C InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)18(22)20(24)11(5)16(21)17(13)26-20/h8,11,13-15,17,24H,1,3,6-7H2,2,4-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O6 |
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Average Mass | 360.4060 Da |
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Monoisotopic Mass | 360.15729 Da |
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IUPAC Name | 1-hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.1⁴,⁷]pentadec-7(15)-ene-2,6,12-trione |
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Traditional Name | 1-hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.1⁴,⁷]pentadec-7(15)-ene-2,6,12-trione |
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CAS Registry Number | Not Available |
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SMILES | CC1C(=O)C2OC1(O)C(=O)C(C1OC(=O)C(CCC2C(C)=C)=C1)C(C)=C |
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InChI Identifier | InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)18(22)20(24)11(5)16(21)17(13)26-20/h8,11,13-15,17,24H,1,3,6-7H2,2,4-5H3 |
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InChI Key | NIQKJNWQAXDCEX-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
- Sesquiterpenoid
- 2-furanone
- 3-furanone
- Dihydrofuran
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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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