Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 12:40:26 UTC |
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Updated at | 2022-09-04 12:40:26 UTC |
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NP-MRD ID | NP0194910 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[9-(3,3-dimethyloxiran-2-yl)-1-hydroxy-3,7-dimethylnona-2,4,6-trien-1-yl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl acetate |
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Description | {6-[9-(3,3-Dimethyloxiran-2-yl)-1-hydroxy-3,7-dimethylnona-2,4,6-trien-1-yl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl}methyl acetate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. {6-[9-(3,3-Dimethyloxiran-2-yl)-1-hydroxy-3,7-dimethylnona-2,4,6-trien-1-yl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1=CC(O)C2(OC2C1=O)C(O)C=C(C)C=CC=C(C)CCC1OC1(C)C InChI=1S/C24H32O7/c1-14(9-10-20-23(4,5)30-20)7-6-8-15(2)11-18(26)24-19(27)12-17(13-29-16(3)25)21(28)22(24)31-24/h6-8,11-12,18-20,22,26-27H,9-10,13H2,1-5H3 |
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Synonyms | Value | Source |
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{6-[9-(3,3-dimethyloxiran-2-yl)-1-hydroxy-3,7-dimethylnona-2,4,6-trien-1-yl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl acetic acid | Generator |
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Chemical Formula | C24H32O7 |
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Average Mass | 432.5130 Da |
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Monoisotopic Mass | 432.21480 Da |
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IUPAC Name | {6-[9-(3,3-dimethyloxiran-2-yl)-1-hydroxy-3,7-dimethylnona-2,4,6-trien-1-yl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl acetate |
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Traditional Name | {6-[9-(3,3-dimethyloxiran-2-yl)-1-hydroxy-3,7-dimethylnona-2,4,6-trien-1-yl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1=CC(O)C2(OC2C1=O)C(O)C=C(C)C=CC=C(C)CCC1OC1(C)C |
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InChI Identifier | InChI=1S/C24H32O7/c1-14(9-10-20-23(4,5)30-20)7-6-8-15(2)11-18(26)24-19(27)12-17(13-29-16(3)25)21(28)22(24)31-24/h6-8,11-12,18-20,22,26-27H,9-10,13H2,1-5H3 |
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InChI Key | VPTYXVWXRRWDJT-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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Bicyclic monoterpenoid
- Monoterpenoid
- Cyclohexenone
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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