Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:48:24 UTC |
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Updated at | 2022-09-09 22:48:24 UTC |
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NP-MRD ID | NP0291640 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0¹,⁵]undec-10-ene-2-carboxylic acid |
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Description | 6-(Hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0¹,⁵]Undec-10-ene-2-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. 6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0¹,⁵]undec-10-ene-2-carboxylic acid is found in Penicillium griseofulvum. 6-(Hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0¹,⁵]Undec-10-ene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1(CO)CC2(C)CC=CC22C(CCC12)C(O)=O InChI=1S/C15H22O3/c1-13(9-16)8-14(2)6-3-7-15(14)10(12(17)18)4-5-11(13)15/h3,7,10-11,16H,4-6,8-9H2,1-2H3,(H,17,18) |
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Synonyms | Value | Source |
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6-(Hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0,]undec-10-ene-2-carboxylate | Generator | 6-(Hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0¹,⁵]undec-10-ene-2-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 | 6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0¹,⁵]undec-10-ene-2-carboxylic acid |
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Traditional Name | 6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.0¹,⁵]undec-10-ene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(CO)CC2(C)CC=CC22C(CCC12)C(O)=O |
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InChI Identifier | InChI=1S/C15H22O3/c1-13(9-16)8-14(2)6-3-7-15(14)10(12(17)18)4-5-11(13)15/h3,7,10-11,16H,4-6,8-9H2,1-2H3,(H,17,18) |
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InChI Key | IMZVTBUONKOJNP-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
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- 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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