Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:20:55 UTC |
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Updated at | 2022-09-12 11:20:55 UTC |
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NP-MRD ID | NP0328141 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5r)-5-hydroxy-4-[(2r,6r)-6-methoxy-5-[(3e)-4-methyl-6-[(1r)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2h-pyran-2-yl]-5h-furan-2-one |
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Description | (5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-2,5-dihydrofuran-2-one. |
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Structure | CO[C@@H]1O[C@H](CC=C1CC\C=C(/C)CC[C@H]1C(C)=CCCC1(C)C)C1=CC(=O)O[C@H]1O InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21-,22+,24+,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H38O5 |
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Average Mass | 430.5850 Da |
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Monoisotopic Mass | 430.27192 Da |
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IUPAC Name | (5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-2,5-dihydrofuran-2-one |
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Traditional Name | (5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1O[C@H](CC=C1CC\C=C(/C)CC[C@H]1C(C)=CCCC1(C)C)C1=CC(=O)O[C@H]1O |
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InChI Identifier | InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21-,22+,24+,25+/m0/s1 |
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InChI Key | ROWRTPPXNRLNTJ-JZKDEUOQSA-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 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
- Sesquiterpenoid
- Cyclofarsesane sesquiterpenoid
- 2-furanone
- Pyran
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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