Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 10:18:35 UTC |
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Updated at | 2022-09-09 10:18:35 UTC |
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NP-MRD ID | NP0283164 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-hydroxy-3,5-bis[(3-methylpent-2-enoyl)oxy]cyclohex-1-ene-1-carboxylate |
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Description | Methyl 4-hydroxy-3,5-bis[(3-methylpent-2-enoyl)oxy]cyclohex-1-ene-1-carboxylate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 4-hydroxy-3,5-bis[(3-methylpent-2-enoyl)oxy]cyclohex-1-ene-1-carboxylate is found in Senecio squalidus. Methyl 4-hydroxy-3,5-bis[(3-methylpent-2-enoyl)oxy]cyclohex-1-ene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)=CC(=O)OC1CC(=CC(OC(=O)C=C(C)CC)C1O)C(=O)OC InChI=1S/C20H28O7/c1-6-12(3)8-17(21)26-15-10-14(20(24)25-5)11-16(19(15)23)27-18(22)9-13(4)7-2/h8-10,15-16,19,23H,6-7,11H2,1-5H3 |
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Synonyms | Value | Source |
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Methyl 4-hydroxy-3,5-bis[(3-methylpent-2-enoyl)oxy]cyclohex-1-ene-1-carboxylic acid | Generator |
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Chemical Formula | C20H28O7 |
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Average Mass | 380.4370 Da |
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Monoisotopic Mass | 380.18350 Da |
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IUPAC Name | methyl 4-hydroxy-3,5-bis[(3-methylpent-2-enoyl)oxy]cyclohex-1-ene-1-carboxylate |
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Traditional Name | methyl 4-hydroxy-3,5-bis[(3-methylpent-2-enoyl)oxy]cyclohex-1-ene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)=CC(=O)OC1CC(=CC(OC(=O)C=C(C)CC)C1O)C(=O)OC |
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InChI Identifier | InChI=1S/C20H28O7/c1-6-12(3)8-17(21)26-15-10-14(20(24)25-5)11-16(19(15)23)27-18(22)9-13(4)7-2/h8-10,15-16,19,23H,6-7,11H2,1-5H3 |
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InChI Key | DNOICGYKMBYMBW-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Cyclitol or derivatives
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- 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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