Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 18:05:38 UTC |
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Updated at | 2022-04-28 18:05:38 UTC |
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NP-MRD ID | NP0072805 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Colopsinol E |
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Description | [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Colopsinol E is found in Amphidinium sp. Based on a literature review very few articles have been published on [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid. |
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Structure | C[C@@H](O)C[C@H]1O[C@H](C[C@@H](O)[C@@H]1OS(O)(=O)=O)[C@@H](O)CCC[C@H](O)C(=O)C[C@@H](O)C[C@H](CCCC(=O)CCCCCC[C@H](C)C\C=C\[C@H](C)C\C=C\CC\C=C\CCCC[C@@H]1O[C@H]1CCC(=C)C[C@@H]1O[C@H]1CCC=C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C65H110O20S/c1-6-7-33-55-58(82-55)37-45(4)35-36-56-54(81-56)34-20-14-12-10-8-9-11-13-17-24-43(2)26-21-27-44(3)25-18-15-16-19-28-47(68)29-22-30-49(80-65-63(76)62(75)61(74)60(42-66)84-65)39-48(69)40-52(72)50(70)31-23-32-51(71)57-41-53(73)64(85-86(77,78)79)59(83-57)38-46(5)67/h6,8,10,13,17,21,26,43-44,46,48-51,53-67,69-71,73-76H,1,4,7,9,11-12,14-16,18-20,22-25,27-42H2,2-3,5H3,(H,77,78,79)/b10-8+,17-13+,26-21+/t43-,44+,46-,48+,49+,50+,51+,53-,54+,55+,56+,57-,58+,59-,60-,61-,62+,63-,64+,65-/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonate | Generator | [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulphonate | Generator | [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulphonic acid | Generator |
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Chemical Formula | C65H110O20S |
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Average Mass | 1243.6400 Da |
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Monoisotopic Mass | 1242.73112 Da |
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IUPAC Name | [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid |
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Traditional Name | [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](O)C[C@H]1O[C@H](C[C@@H](O)[C@@H]1OS(O)(=O)=O)[C@@H](O)CCC[C@H](O)C(=O)C[C@@H](O)C[C@H](CCCC(=O)CCCCCC[C@H](C)C\C=C\[C@H](C)C\C=C\CC\C=C\CCCC[C@@H]1O[C@H]1CCC(=C)C[C@@H]1O[C@H]1CCC=C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C65H110O20S/c1-6-7-33-55-58(82-55)37-45(4)35-36-56-54(81-56)34-20-14-12-10-8-9-11-13-17-24-43(2)26-21-27-44(3)25-18-15-16-19-28-47(68)29-22-30-49(80-65-63(76)62(75)61(74)60(42-66)84-65)39-48(69)40-52(72)50(70)31-23-32-51(71)57-41-53(73)64(85-86(77,78)79)59(83-57)38-46(5)67/h6,8,10,13,17,21,26,43-44,46,48-51,53-67,69-71,73-76H,1,4,7,9,11-12,14-16,18-20,22-25,27-42H2,2-3,5H3,(H,77,78,79)/b10-8+,17-13+,26-21+/t43-,44+,46-,48+,49+,50+,51+,53-,54+,55+,56+,57-,58+,59-,60-,61-,62+,63-,64+,65-/m1/s1 |
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InChI Key | YSGAGYBVRVQTFQ-JUTFJHNHSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- C-glycosyl compound
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Oxane
- Monosaccharide
- Beta-hydroxy ketone
- Acyloin
- Organic sulfuric acid or derivatives
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Oxirane
- Dialkyl ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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