Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:42:56 UTC |
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Update Date | 2016-11-09 01:22:33 UTC |
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Accession Number | CHEM041831 |
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Identification |
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Common Name | 1-18:3-2-18:2-digalactosyldiacylglycerol |
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Class | Small Molecule |
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Description | 1-18:3-2-18:2-digalactosyldiacylglycerol is a member of the class of compounds known as glycosyldiacylglycerols. Glycosyldiacylglycerols are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-18:3-2-18:2-digalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-18:3-2-18:2-digalactosyldiacylglycerol can be found in a number of food items such as black elderberry, white cabbage, cornmint, and pitanga, which makes 1-18:3-2-18:2-digalactosyldiacylglycerol 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 | C51H86O15 |
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Average Molecular Mass | 939.234 g/mol |
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Monoisotopic Mass | 938.597 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate |
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Traditional Name | 2-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadeca-9,12,15-trienoate |
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SMILES | CCCCCC=CCC=CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCC=CCC=CCC |
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InChI Identifier | InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3 |
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InChI Key | OHMFSKZMPVONKQ-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
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Fatty acyl
- Oxane
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | - digalactosyldiacylglycerol-36:5 (CPD-8084 )
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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 | splash10-074i-0162108109-2e064a6928c7137f6ec6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0297227213-24cc385628d64e6b3f99 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03kj-1495205012-7782d02dc69f7ecbfca7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ti-1392004106-aa3f68141f8750bde305 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02k9-4975004006-17ea8cbf70c28dc0e252 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-4391000100-bda9e9e633a721dc95ee | 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 | FDB030235 |
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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 | 25203629 |
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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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