Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:27:55 UTC |
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Updated at | 2022-09-07 21:27:56 UTC |
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NP-MRD ID | NP0256584 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (s)-[(1r,2r,3s,5s)-3,5-dihydroxy-1,2-dimethyl-6-methylidenecyclohexyl][(2r)-2-methoxy-4-methyl-5-oxo-2h-furan-3-yl]methyl 2-methylpropanoate |
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Description | (S)-[(1R,2R,3S,5S)-3,5-dihydroxy-1,2-dimethyl-6-methylidenecyclohexyl][(2R)-2-methoxy-4-methyl-5-oxo-2,5-dihydrofuran-3-yl]methyl 2-methylpropanoate 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 (S)-[(1R,2R,3S,5S)-3,5-dihydroxy-1,2-dimethyl-6-methylidenecyclohexyl][(2R)-2-methoxy-4-methyl-5-oxo-2,5-dihydrofuran-3-yl]methyl 2-methylpropanoate. |
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Structure | CO[C@@H]1OC(=O)C(C)=C1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)[C@@H](O)C[C@H](O)C1=C InChI=1S/C20H30O7/c1-9(2)17(23)26-16(15-10(3)18(24)27-19(15)25-7)20(6)11(4)13(21)8-14(22)12(20)5/h9,12-14,16,19,21-22H,4,8H2,1-3,5-7H3/t12-,13-,14-,16+,19+,20-/m0/s1 |
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Synonyms | Value | Source |
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(S)-[(1R,2R,3S,5S)-3,5-Dihydroxy-1,2-dimethyl-6-methylidenecyclohexyl][(2R)-2-methoxy-4-methyl-5-oxo-2,5-dihydrofuran-3-yl]methyl 2-methylpropanoic acid | Generator |
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Chemical Formula | C20H30O7 |
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Average Mass | 382.4530 Da |
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Monoisotopic Mass | 382.19915 Da |
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IUPAC Name | (S)-[(1R,2R,3S,5S)-3,5-dihydroxy-1,2-dimethyl-6-methylidenecyclohexyl][(2R)-2-methoxy-4-methyl-5-oxo-2,5-dihydrofuran-3-yl]methyl 2-methylpropanoate |
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Traditional Name | (S)-[(1R,2R,3S,5S)-3,5-dihydroxy-1,2-dimethyl-6-methylidenecyclohexyl][(2R)-2-methoxy-4-methyl-5-oxo-2H-furan-3-yl]methyl 2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1OC(=O)C(C)=C1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@@H](C)[C@@H](O)C[C@H](O)C1=C |
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InChI Identifier | InChI=1S/C20H30O7/c1-9(2)17(23)26-16(15-10(3)18(24)27-19(15)25-7)20(6)11(4)13(21)8-14(22)12(20)5/h9,12-14,16,19,21-22H,4,8H2,1-3,5-7H3/t12-,13-,14-,16+,19+,20-/m0/s1 |
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InChI Key | ZFQORKDKERAZKV-OTEYZVMBSA-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
- Eremophilanolide or secoeremophilanolide
- Sesquiterpenoid
- 2-furanone
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organooxygen 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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