Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 04:14:56 UTC |
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Updated at | 2022-09-08 04:14:56 UTC |
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NP-MRD ID | NP0261725 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
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Description | {6-[3-(Hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid belongs to the class of organic compounds known as sulfoquinovosyl 1-monoacylglycerols. These are sulfoquinovosylmonoacylglycerols where the glycerol moiety is 1-O acylated. {6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid is found in Ulva pertusa. Based on a literature review very few articles have been published on {6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid. |
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Structure | CCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(CS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32,33) |
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Synonyms | Value | Source |
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{6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate | Generator | {6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonate | Generator | {6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonic acid | Generator |
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Chemical Formula | C25H48O11S |
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Average Mass | 556.7100 Da |
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Monoisotopic Mass | 556.29173 Da |
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IUPAC Name | {6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
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Traditional Name | {6-[3-(hexadecanoyloxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(CS(O)(=O)=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32,33) |
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InChI Key | PVPLOFLVMFDWJG-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 sulfoquinovosyl 1-monoacylglycerols. These are sulfoquinovosylmonoacylglycerols where the glycerol moiety is 1-O acylated. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Glycosylglycerols |
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Direct Parent | Sulfoquinovosyl 1-monoacylglycerols |
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Alternative Parents | |
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Substituents | - Sulfoquinovosyl 1-monoacylglycerol
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Monosaccharide
- Fatty acyl
- Oxane
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Organosulfur compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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