Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 14:48:13 UTC |
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Updated at | 2022-09-11 14:48:14 UTC |
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NP-MRD ID | NP0315926 |
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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-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
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Description | {6-[3-(Hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid belongs to the class of organic compounds known as sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety. {6-[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid is found in Lobophora variegata. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on {6-[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156). |
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Structure | CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC InChI=1S/C43H80O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(45)54-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)33-52-38(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51) |
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Synonyms | Value | Source |
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{6-[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate | Generator | {6-[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonate | Generator | {6-[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonic acid | Generator |
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Chemical Formula | C43H80O12S |
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Average Mass | 821.1600 Da |
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Monoisotopic Mass | 820.53705 Da |
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IUPAC Name | {6-[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
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Traditional Name | {6-[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]-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(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC |
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InChI Identifier | InChI=1S/C43H80O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(45)54-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)33-52-38(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51) |
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InChI Key | SQOJCPIJIDPYDD-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 sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety. |
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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 | Sulfoquinovosyldiacylglycerols |
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Alternative Parents | |
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Substituents | - Sulfoquinovosyldiacylglycerol
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Monosaccharide
- Oxane
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Organosulfur compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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