Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:19:09 UTC |
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Updated at | 2022-09-07 06:19:09 UTC |
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NP-MRD ID | NP0245289 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid |
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Description | 11-Hydroxy-2,5,9-trimethyltricyclo[6.3.0.0¹,⁵]Undec-3-ene-3-carboxylic acid belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] Undecane carbon skeleton. 11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid is found in Subergorgia suberosa. 11-Hydroxy-2,5,9-trimethyltricyclo[6.3.0.0¹,⁵]Undec-3-ene-3-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(O)C23C(C)C(=CC2(C)CCC13)C(O)=O InChI=1S/C15H22O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11-12,16H,4-6H2,1-3H3,(H,17,18) |
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Synonyms | Value | Source |
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11-Hydroxy-2,5,9-trimethyltricyclo[6.3.0.0,]undec-3-ene-3-carboxylate | Generator | 11-Hydroxy-2,5,9-trimethyltricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylate | Generator |
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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 | 11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid |
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Traditional Name | 11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(O)C23C(C)C(=CC2(C)CCC13)C(O)=O |
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InChI Identifier | InChI=1S/C15H22O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11-12,16H,4-6H2,1-3H3,(H,17,18) |
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InChI Key | GRJIJCAVEARKHZ-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 angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] 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 | Angular triquinanes |
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Alternative Parents | |
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Substituents | - Angular triquinane sesquiterpenoid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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