Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 14:55:37 UTC |
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Updated at | 2022-09-07 14:55:37 UTC |
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NP-MRD ID | NP0251667 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate |
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Description | Methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate is found in Pseudoclitocybe cyathiformis. Methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C(=C)OC1C=C(CC(O)C1O)C(=O)OC InChI=1S/C12H16O7/c1-6(11(15)17-2)19-9-5-7(12(16)18-3)4-8(13)10(9)14/h5,8-10,13-14H,1,4H2,2-3H3 |
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Synonyms | Value | Source |
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Methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylic acid | Generator |
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Chemical Formula | C12H16O7 |
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Average Mass | 272.2530 Da |
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Monoisotopic Mass | 272.08960 Da |
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IUPAC Name | methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate |
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Traditional Name | methyl 4,5-dihydroxy-3-[(3-methoxy-3-oxoprop-1-en-2-yl)oxy]cyclohex-1-ene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(=C)OC1C=C(CC(O)C1O)C(=O)OC |
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InChI Identifier | InChI=1S/C12H16O7/c1-6(11(15)17-2)19-9-5-7(12(16)18-3)4-8(13)10(9)14/h5,8-10,13-14H,1,4H2,2-3H3 |
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InChI Key | LXXNOOUDPRVEFK-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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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 | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Cyclitol or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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