Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:48:37 UTC |
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Updated at | 2022-09-09 21:48:38 UTC |
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NP-MRD ID | NP0290917 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-n-[(2s,3s,4r,6e)-3,4-dihydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-6-en-2-yl]-2-hydroxydocosanimidic acid |
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Description | (R)-N-[(1S,2S,3R,5E)-1-(beta-D-Glucopyranosyloxymethyl)-2,3-dihydroxy-5-heptadecenyl]-2-hydroxydocosaneamide belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. (2r)-n-[(2s,3s,4r,6e)-3,4-dihydroxy-1-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-6-en-2-yl]-2-hydroxydocosanimidic acid is found in Amphimedon compressa. Based on a literature review very few articles have been published on (R)-N-[(1S,2S,3R,5E)-1-(beta-D-Glucopyranosyloxymethyl)-2,3-dihydroxy-5-heptadecenyl]-2-hydroxydocosaneamide. |
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Structure | CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C\C=C\CCCCCCCCCCC InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h29,31,37-44,46,48-54H,3-28,30,32-36H2,1-2H3,(H,47,55)/b31-29+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1 |
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Synonyms | Value | Source |
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(R)-N-[(1S,2S,3R,5E)-1-(b-D-Glucopyranosyloxymethyl)-2,3-dihydroxy-5-heptadecenyl]-2-hydroxydocosaneamide | Generator | (R)-N-[(1S,2S,3R,5E)-1-(Β-D-glucopyranosyloxymethyl)-2,3-dihydroxy-5-heptadecenyl]-2-hydroxydocosaneamide | Generator |
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Chemical Formula | C46H89NO10 |
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Average Mass | 816.2150 Da |
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Monoisotopic Mass | 815.64865 Da |
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IUPAC Name | (2R)-N-[(2S,3S,4R,6E)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-6-en-2-yl]-2-hydroxydocosanimidic acid |
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Traditional Name | (2R)-N-[(2S,3S,4R,6E)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-6-en-2-yl]-2-hydroxydocosanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C\C=C\CCCCCCCCCCC |
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InChI Identifier | InChI=1S/C46H89NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h29,31,37-44,46,48-54H,3-28,30,32-36H2,1-2H3,(H,47,55)/b31-29+/t37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1 |
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InChI Key | VXGLFKRRMWCDPA-LOENUVCQSA-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 glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. |
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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 | Glycosphingolipids |
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Direct Parent | Glycosphingolipids |
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Alternative Parents | |
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Substituents | - Glycosphingolipid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Fatty acyl
- Oxane
- Secondary alcohol
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organoheterocyclic compound
- Carboximidic acid
- Carboximidic acid derivative
- Oxacycle
- Acetal
- Polyol
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Primary alcohol
- 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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