Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 20:14:15 UTC |
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Updated at | 2022-09-03 20:14:15 UTC |
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NP-MRD ID | NP0181677 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanimidic acid |
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Description | N-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. n-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanimidic acid is found in Ircinia variabilis. N-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(=O)CCCCCCCCCCCCC InChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38(43)40-36(35-41)39(44)37(42)33-31-29-27-25-23-14-12-10-8-6-4-2/h36,39,41,44H,3-35H2,1-2H3,(H,40,43) |
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Synonyms | Value | Source |
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N-(1,3-Dihydroxy-4-oxoheptadecan-2-yl)docosanimidate | Generator |
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Chemical Formula | C39H77NO4 |
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Average Mass | 624.0480 Da |
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Monoisotopic Mass | 623.58526 Da |
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IUPAC Name | N-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanamide |
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Traditional Name | N-(1,3-dihydroxy-4-oxoheptadecan-2-yl)docosanamide |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(=O)CCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38(43)40-36(35-41)39(44)37(42)33-31-29-27-25-23-14-12-10-8-6-4-2/h36,39,41,44H,3-35H2,1-2H3,(H,40,43) |
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InChI Key | VFFLBVDTTUJBRO-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 ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Sphingolipids |
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Sub Class | Ceramides |
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Direct Parent | Ceramides |
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Alternative Parents | |
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Substituents | - Ceramide
- Acyloin
- Fatty amide
- Fatty acyl
- Monosaccharide
- N-acyl-amine
- Alpha-hydroxy ketone
- Carboxamide group
- Ketone
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- 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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