Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 09:06:13 UTC |
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Updated at | 2022-09-05 09:06:14 UTC |
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NP-MRD ID | NP0211018 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[(2s,3s,4r)-1,4-bis(acetyloxy)-3-hydroxy-14-methylpentadecan-2-yl]ethanimidic acid |
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Description | N-[(2S,3S,4R)-1,4-bis(acetyloxy)-3-hydroxy-14-methylpentadecan-2-yl]ethanimidic acid belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. n-[(2s,3s,4r)-1,4-bis(acetyloxy)-3-hydroxy-14-methylpentadecan-2-yl]ethanimidic acid is found in Cystodytes dellechiajei. Based on a literature review very few articles have been published on N-[(2S,3S,4R)-1,4-bis(acetyloxy)-3-hydroxy-14-methylpentadecan-2-yl]ethanimidic acid. |
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Structure | CC(C)CCCCCCCCC[C@@H](OC(C)=O)[C@@H](O)[C@H](COC(C)=O)N=C(C)O InChI=1S/C22H41NO6/c1-16(2)13-11-9-7-6-8-10-12-14-21(29-19(5)26)22(27)20(23-17(3)24)15-28-18(4)25/h16,20-22,27H,6-15H2,1-5H3,(H,23,24)/t20-,21+,22-/m0/s1 |
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Synonyms | Value | Source |
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N-[(2S,3S,4R)-1,4-Bis(acetyloxy)-3-hydroxy-14-methylpentadecan-2-yl]ethanimidate | Generator |
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Chemical Formula | C22H41NO6 |
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Average Mass | 415.5710 Da |
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Monoisotopic Mass | 415.29339 Da |
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IUPAC Name | N-[(2S,3S,4R)-1,4-bis(acetyloxy)-3-hydroxy-14-methylpentadecan-2-yl]ethanimidic acid |
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Traditional Name | N-[(2S,3S,4R)-1,4-bis(acetyloxy)-3-hydroxy-14-methylpentadecan-2-yl]ethanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCCCCCCC[C@@H](OC(C)=O)[C@@H](O)[C@H](COC(C)=O)N=C(C)O |
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InChI Identifier | InChI=1S/C22H41NO6/c1-16(2)13-11-9-7-6-8-10-12-14-21(29-19(5)26)22(27)20(23-17(3)24)15-28-18(4)25/h16,20-22,27H,6-15H2,1-5H3,(H,23,24)/t20-,21+,22-/m0/s1 |
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InChI Key | AODHYWJVWQOQAQ-BDTNDASRSA-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
- Acetamide
- Carboxamide group
- Carboxylic acid ester
- Secondary alcohol
- Secondary carboxylic acid amide
- Alcohol
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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