Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:37:33 UTC |
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Updated at | 2022-09-07 19:37:33 UTC |
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NP-MRD ID | NP0255211 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-hydroxy-3-(hydroxymethyl)-6,10,10-trimethyltricyclo[6.3.0.0²,⁶]undec-2-en-4-one |
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Description | 7-Hydroxy-3-(hydroxymethyl)-6,10,10-trimethyltricyclo[6.3.0.0²,⁶]Undec-2-en-4-one belongs to the class of organic compounds known as linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] Undecane carbon skeleton. Based on a literature review very few articles have been published on 7-hydroxy-3-(hydroxymethyl)-6,10,10-trimethyltricyclo[6.3.0.0²,⁶]Undec-2-en-4-one. |
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Structure | CC1(C)CC2C(O)C3(C)CC(=O)C(CO)=C3C2C1 InChI=1S/C15H22O3/c1-14(2)4-8-9(5-14)13(18)15(3)6-11(17)10(7-16)12(8)15/h8-9,13,16,18H,4-7H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O3 |
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Average Mass | 250.3380 Da |
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Monoisotopic Mass | 250.15689 Da |
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IUPAC Name | 7-hydroxy-3-(hydroxymethyl)-6,10,10-trimethyltricyclo[6.3.0.0^{2,6}]undec-2-en-4-one |
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Traditional Name | 7-hydroxy-3-(hydroxymethyl)-6,10,10-trimethyltricyclo[6.3.0.0^{2,6}]undec-2-en-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC2C(O)C3(C)CC(=O)C(CO)=C3C2C1 |
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InChI Identifier | InChI=1S/C15H22O3/c1-14(2)4-8-9(5-14)13(18)15(3)6-11(17)10(7-16)12(8)15/h8-9,13,16,18H,4-7H2,1-3H3 |
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InChI Key | QJAIMGJBAMBCNO-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 linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] Undecane carbon skeleton. |
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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 | Sesquiterpenoids |
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Direct Parent | Linear triquinanes |
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Alternative Parents | |
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Substituents | - Linear triquinane sesquiterpenoid
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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