Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:42:48 UTC |
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Update Date | 2016-11-09 01:22:33 UTC |
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Accession Number | CHEM041824 |
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Identification |
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Common Name | 1-18:3-2-16:0-digalactosyldiacylglycerol |
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Class | Small Molecule |
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Description | 1-18:3-2-16:0-digalactosyldiacylglycerol is a member of the class of compounds known as glycosyldiacylglycerols. Glycosyldiacylglycerols are diacylglycerols that carry a saccharide moiety linked to the glycerol. 1-18:3-2-16:0-digalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-18:3-2-16:0-digalactosyldiacylglycerol can be found in a number of food items such as celery stalks, common pea, chinese cabbage, and cupuaçu, which makes 1-18:3-2-16:0-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 | C49H86O15 |
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Average Molecular Mass | 915.212 g/mol |
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Monoisotopic Mass | 914.597 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-(hexadecanoyloxy)-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-(hexadecanoyloxy)-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 | CCCCCCCCCCCCCCCC(=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/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3 |
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InChI Key | IJEZFJFCQWYKEM-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-34:3 (CPD-8162 )
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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 | splash10-06rb-0191016152-a1ab10c4e3e5b070d467 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pd-0293142210-0ec31198d9dcf38ece90 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ds-1593112020-2ceef36f21651ae45ca5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0191001011-7725bbf70ef12d191d41 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-2392001020-f26b25b91d6d769c9a9e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056u-4291000000-1468b06090802072908a | 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 | FDB030228 |
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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 | 25202786 |
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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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