Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:15:03 UTC |
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Updated at | 2022-09-12 11:15:03 UTC |
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NP-MRD ID | NP0328093 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-(1-hydroxy-3-methylpentan-2-yl)-3-[2-methyl-3-(4-oxohexan-2-yl)oxiran-2-yl]prop-2-enimidic acid |
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Description | N-(1-hydroxy-3-methylpentan-2-yl)-3-[2-methyl-3-(4-oxohexan-2-yl)oxiran-2-yl]prop-2-enimidic acid belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). n-(1-hydroxy-3-methylpentan-2-yl)-3-[2-methyl-3-(4-oxohexan-2-yl)oxiran-2-yl]prop-2-enimidic acid is found in Curvularia geniculata. N-(1-hydroxy-3-methylpentan-2-yl)-3-[2-methyl-3-(4-oxohexan-2-yl)oxiran-2-yl]prop-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)C(CO)NC(=O)C=CC1(C)OC1C(C)CC(=O)CC InChI=1S/C18H31NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-13,15,17,20H,6-7,10-11H2,1-5H3,(H,19,22) |
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Synonyms | Value | Source |
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N-(1-Hydroxy-3-methylpentan-2-yl)-3-[2-methyl-3-(4-oxohexan-2-yl)oxiran-2-yl]prop-2-enimidate | Generator |
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Chemical Formula | C18H31NO4 |
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Average Mass | 325.4490 Da |
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Monoisotopic Mass | 325.22531 Da |
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IUPAC Name | N-(1-hydroxy-3-methylpentan-2-yl)-3-[2-methyl-3-(4-oxohexan-2-yl)oxiran-2-yl]prop-2-enamide |
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Traditional Name | N-(1-hydroxy-3-methylpentan-2-yl)-3-[2-methyl-3-(4-oxohexan-2-yl)oxiran-2-yl]prop-2-enamide |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(CO)NC(=O)C=CC1(C)OC1C(C)CC(=O)CC |
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InChI Identifier | InChI=1S/C18H31NO4/c1-6-12(3)15(11-20)19-16(22)8-9-18(5)17(23-18)13(4)10-14(21)7-2/h8-9,12-13,15,17,20H,6-7,10-11H2,1-5H3,(H,19,22) |
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InChI Key | RDWBIAZAAVLQEC-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 secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). |
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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 | Carboxylic acid derivatives |
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Direct Parent | Secondary carboxylic acid amides |
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Alternative Parents | |
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Substituents | - Ketone
- Secondary carboxylic acid amide
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- 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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