Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 10:16:40 UTC |
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Updated at | 2022-09-04 10:16:40 UTC |
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NP-MRD ID | NP0192957 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,5-dihydroxy-2-methyl-6-{2,4,5-trihydroxy-4-methyl-3-[(2-methylbut-2-enoyl)oxy]cyclohexyl}hept-6-en-3-yl 2-methylbut-2-enoate |
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Description | 2,5-Dihydroxy-2-methyl-6-{2,4,5-trihydroxy-4-methyl-3-[(2-methylbut-2-enoyl)oxy]cyclohexyl}hept-6-en-3-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2,5-dihydroxy-2-methyl-6-{2,4,5-trihydroxy-4-methyl-3-[(2-methylbut-2-enoyl)oxy]cyclohexyl}hept-6-en-3-yl 2-methylbut-2-enoate is found in Ligularia cymbulifera. 2,5-Dihydroxy-2-methyl-6-{2,4,5-trihydroxy-4-methyl-3-[(2-methylbut-2-enoyl)oxy]cyclohexyl}hept-6-en-3-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=C(C)C(=O)OC(CC(O)C(=C)C1CC(O)C(C)(O)C(OC(=O)C(C)=CC)C1O)C(C)(C)O InChI=1S/C25H40O9/c1-9-13(3)22(29)33-19(24(6,7)31)12-17(26)15(5)16-11-18(27)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,26-28,31-32H,5,11-12H2,1-4,6-8H3 |
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Synonyms | Value | Source |
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2,5-Dihydroxy-2-methyl-6-{2,4,5-trihydroxy-4-methyl-3-[(2-methylbut-2-enoyl)oxy]cyclohexyl}hept-6-en-3-yl 2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C25H40O9 |
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Average Mass | 484.5860 Da |
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Monoisotopic Mass | 484.26723 Da |
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IUPAC Name | 2,5-dihydroxy-2-methyl-6-{2,4,5-trihydroxy-4-methyl-3-[(2-methylbut-2-enoyl)oxy]cyclohexyl}hept-6-en-3-yl 2-methylbut-2-enoate |
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Traditional Name | 2,5-dihydroxy-2-methyl-6-{2,4,5-trihydroxy-4-methyl-3-[(2-methylbut-2-enoyl)oxy]cyclohexyl}hept-6-en-3-yl 2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C(=O)OC(CC(O)C(=C)C1CC(O)C(C)(O)C(OC(=O)C(C)=CC)C1O)C(C)(C)O |
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InChI Identifier | InChI=1S/C25H40O9/c1-9-13(3)22(29)33-19(24(6,7)31)12-17(26)15(5)16-11-18(27)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,26-28,31-32H,5,11-12H2,1-4,6-8H3 |
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InChI Key | LGRBNEWZMTYTSW-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Cyclohexanol
- Fatty acid ester
- Cyclitol or derivatives
- Fatty acyl
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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