Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 23:05:25 UTC |
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Updated at | 2022-09-05 23:05:25 UTC |
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NP-MRD ID | NP0221495 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,5s,6s,7r,8r)-2,8-dimethyl-6-(prop-1-en-2-yl)tricyclo[5.3.0.0²,⁵]decane |
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Description | Kelsoene belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. (1s,2r,5s,6s,7r,8r)-2,8-dimethyl-6-(prop-1-en-2-yl)tricyclo[5.3.0.0²,⁵]decane is found in Litophyton erectum and Tritomaria quinquedentata. It was first documented in 2002 (PMID: 12375936). Based on a literature review very few articles have been published on Kelsoene (PMID: 17845002). |
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Structure | C[C@@H]1CC[C@H]2[C@@H]1[C@@H]([C@@H]1CC[C@]21C)C(C)=C InChI=1S/C15H24/c1-9(2)13-12-7-8-15(12,4)11-6-5-10(3)14(11)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,15-/m1/s1 |
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Synonyms | Value | Source |
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(1R,2S,5R,6R,7R,8S)-2,8-Dimethyl-6-(1-methylethenyl)tricyclo(5.3.0.0 (2,5))decane | MeSH |
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Chemical Formula | C15H24 |
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Average Mass | 204.3570 Da |
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Monoisotopic Mass | 204.18780 Da |
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IUPAC Name | (1S,2R,5S,6S,7R,8R)-2,8-dimethyl-6-(prop-1-en-2-yl)tricyclo[5.3.0.0^{2,5}]decane |
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Traditional Name | (1S,2R,5S,6S,7R,8R)-2,8-dimethyl-6-(prop-1-en-2-yl)tricyclo[5.3.0.0^{2,5}]decane |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC[C@H]2[C@@H]1[C@@H]([C@@H]1CC[C@]21C)C(C)=C |
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InChI Identifier | InChI=1S/C15H24/c1-9(2)13-12-7-8-15(12,4)11-6-5-10(3)14(11)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,15-/m1/s1 |
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InChI Key | UEHKTJFOLYEULK-YXJLRHLOSA-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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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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 | Monoterpenoids |
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Direct Parent | Iridoids and derivatives |
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Alternative Parents | |
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Substituents | - 11-noriridane monoterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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