Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 00:58:19 UTC |
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Updated at | 2022-09-11 00:58:19 UTC |
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NP-MRD ID | NP0307675 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,5r,8r,10s,12s)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadecan-14-one |
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Description | (1R,3R,5R,8R,10S,12S)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]Pentadecan-14-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,3r,5r,8r,10s,12s)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadecan-14-one is found in Inula helenium. Based on a literature review very few articles have been published on (1R,3R,5R,8R,10S,12S)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]Pentadecan-14-one. |
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Structure | C[C@@]12CC[C@H]3O[C@@]3(C)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@H]1O2 InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14-,15+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (1R,3R,5R,8R,10S,12S)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadecan-14-one |
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Traditional Name | (1R,3R,5R,8R,10S,12S)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadecan-14-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12CC[C@H]3O[C@@]3(C)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@H]1O2 |
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InChI Identifier | InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14-,15+/m1/s1 |
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InChI Key | SSZZFAJCDFWCJW-DNNYSMPMSA-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
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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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