Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:43:02 UTC |
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Update Date | 2016-11-09 01:22:33 UTC |
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Accession Number | CHEM041835 |
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Identification |
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Common Name | 1-18:3-2-18:3-monogalactosyldiacylglycerol |
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Class | Small Molecule |
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Description | 1-18:3-2-18:3-monogalactosyldiacylglycerol is a member of the class of compounds known as glycosyldiacylglycerols. Glycosyldiacylglycerols are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-18:3-2-18:3-monogalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-18:3-2-18:3-monogalactosyldiacylglycerol can be found in a number of food items such as american butterfish, yellow pond-lily, cucurbita (gourd), and ginger, which makes 1-18:3-2-18:3-monogalactosyldiacylglycerol a potential biomarker for the consumption of these food products. |
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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 | Not Available |
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Chemical Formula | C45H74O11 |
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Average Molecular Mass | 791.076 g/mol |
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Monoisotopic Mass | 790.523 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 1-{[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl octadeca-9,12,15-trienoate |
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Traditional Name | 1-{[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl octadeca-9,12,15-trienoate |
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SMILES | CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(OO)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC |
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InChI Identifier | InChI=1S/C45H74O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-43(50)42(49)44(56-51)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3 |
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InChI Key | FRMJXPCHGMQHNY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol. |
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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 | Glycosyldiacylglycerols |
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Alternative Parents | |
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Substituents | - Glycosyldiacylglycerol
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Octadecanoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Fatty acyl
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Hydroperoxide
- Carboxylic acid ester
- Oxacycle
- Peroxol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Alkyl hydroperoxide
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | - monogalactosyldiacylglycerol-36:6 (CPD-8168 )
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0161191800-a03531bfa8aec5e642ae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0297163400-b02cea36dff8b769b8f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03y0-2295155400-9b13f04c8e1ed58feeeb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-056r-0290030300-dca6a4c9128e54c04cae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1390020100-7216bc1ade47b9994ef4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056u-4291000000-cc5e1114b6eb346f0284 | 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 | Not Available |
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FooDB ID | FDB030239 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 25202561 |
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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 | Not Available |
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