Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 23:06:25 UTC |
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Updated at | 2022-09-11 23:06:26 UTC |
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NP-MRD ID | NP0321087 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1r)-1-hydroxypropyl]-8-[(2r)-2-methylbutanoyl]chromen-2-one |
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Description | 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-2H-chromen-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1r)-1-hydroxypropyl]-8-[(2r)-2-methylbutanoyl]chromen-2-one is found in Mesua ferrea. Based on a literature review very few articles have been published on 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-2H-chromen-2-one. |
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Structure | CC[C@@H](C)C(=O)C1=C2OC(=O)C=C([C@H](O)CC)C2=C(O)C(C\C=C(/C)CCC=C(C)C)=C1O InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17-,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H36O6 |
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Average Mass | 456.5790 Da |
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Monoisotopic Mass | 456.25119 Da |
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IUPAC Name | 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-2H-chromen-2-one |
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Traditional Name | 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]chromen-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)C1=C2OC(=O)C=C([C@H](O)CC)C2=C(O)C(C\C=C(/C)CCC=C(C)C)=C1O |
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InChI Identifier | InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17-,20-/m1/s1 |
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InChI Key | PVNISOOZUQFLJH-OKBDBCGNSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- 7-hydroxycoumarin
- Hydroxycoumarin
- Butyrophenone
- Coumarin
- Aromatic monoterpenoid
- Benzopyran
- Bicyclic monoterpenoid
- Monoterpenoid
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Lactone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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