| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-01 23:52:03 UTC |
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| Updated at | 2022-09-01 23:52:03 UTC |
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| NP-MRD ID | NP0144801 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid |
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| Description | 16-Hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is found in Boletinus cavipes. 16-Hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(CCC=C(C)CCC=C(C)CCC=C(C)C(O)=O)=CCO InChI=1S/C20H32O3/c1-16(10-6-11-18(3)14-15-21)8-5-9-17(2)12-7-13-19(4)20(22)23/h9-10,13-14,21H,5-8,11-12,15H2,1-4H3,(H,22,23) |
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| Synonyms | | Value | Source |
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| 16-Hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoate | Generator |
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| Chemical Formula | C20H32O3 |
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| Average Mass | 320.4730 Da |
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| Monoisotopic Mass | 320.23514 Da |
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| IUPAC Name | 16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid |
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| Traditional Name | 16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CCC=C(C)CCC=C(C)CCC=C(C)C(O)=O)=CCO |
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| InChI Identifier | InChI=1S/C20H32O3/c1-16(10-6-11-18(3)14-15-21)8-5-9-17(2)12-7-13-19(4)20(22)23/h9-10,13-14,21H,5-8,11-12,15H2,1-4H3,(H,22,23) |
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| InChI Key | CUIQJFFRKSRGBO-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 acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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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 | Diterpenoids |
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| Direct Parent | Acyclic diterpenoids |
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| Alternative Parents | |
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| Substituents | - Acyclic diterpenoid
- Long-chain fatty acid
- Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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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