Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:16:57 UTC |
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Updated at | 2022-09-07 20:16:57 UTC |
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NP-MRD ID | NP0255704 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione |
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Description | 2-(9-Hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2-(9-Hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CCCC(C)=CC(O)CC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O InChI=1S/C27H38O3/c1-19(2)9-7-11-21(4)15-25(28)16-22(5)12-8-10-20(3)13-14-24-18-26(29)23(6)17-27(24)30/h9,12-13,15,17-18,25,28H,7-8,10-11,14,16H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H38O3 |
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Average Mass | 410.5980 Da |
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Monoisotopic Mass | 410.28210 Da |
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IUPAC Name | 2-(9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2-(9-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C)=CC(O)CC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O |
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InChI Identifier | InChI=1S/C27H38O3/c1-19(2)9-7-11-21(4)15-25(28)16-22(5)12-8-10-20(3)13-14-24-18-26(29)23(6)17-27(24)30/h9,12-13,15,17-18,25,28H,7-8,10-11,14,16H2,1-6H3 |
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InChI Key | IKPZDNBDQHJHQW-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Prenylbenzoquinone
- Fatty alcohol
- Quinone
- P-benzoquinone
- Fatty acyl
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxide
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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