Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:50:44 UTC |
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Update Date | 2016-11-09 01:21:06 UTC |
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Accession Number | CHEM034337 |
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Identification |
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Common Name | 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol |
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Class | Small Molecule |
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Description | 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol is found in fruits. 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol is a constituent of the leaves of Byrsonima crassifolia (nance). |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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1,2-Di-O-palmitoyl-3-O-(6-sulphoquinovopyranosyl)glycerol | Generator | {6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonate | HMDB | {6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonate | HMDB | {6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulphonic acid | HMDB |
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Chemical Formula | C41H78O12S |
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Average Molecular Mass | 795.116 g/mol |
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Monoisotopic Mass | 794.521 g/mol |
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CAS Registry Number | 122991-48-4 |
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IUPAC Name | {6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
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Traditional Name | {6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid |
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SMILES | CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49) |
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InChI Key | RVUUQPKXGDTQPG-UHFFFAOYSA-N |
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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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002r-0051090600-6fc4df2672be39746816 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-1186290300-1db1f485f90ced5549c9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03fs-0595056500-43bd6f1abb04c9f740d9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9071020200-c345f4289ac06915c9be | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-053r-8090010100-366bb702376c78cd6638 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9640000000-694d7ec7654ef34e97b7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-2133071900-4a46c87bcfa4f75d99ea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08gj-8096007500-de26b4026c8cd7f53b26 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9113001000-7ef3b3b2ab728364ab8c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4l-1190210600-9643de3a8ff5fcc083bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9471080500-57e2913c8aabc4a98a77 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-7293000000-dca5bb405a8f1b089cb1 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0041202 |
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FooDB ID | FDB021101 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00056683 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 11655712 |
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ChEBI ID | 143042 |
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PubChem Compound ID | 14463145 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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