Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:42:22 UTC |
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Update Date | 2016-11-09 01:22:32 UTC |
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Accession Number | CHEM041803 |
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Identification |
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Common Name | 1-18:1-2-16:0-monogalactosyldiacylglycerol |
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Class | Small Molecule |
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Description | 1-18:1-2-16:0-monogalactosyldiacylglycerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-18:1-2-16:0-monogalactosyldiacylglycerol can be found in a number of food items such as cherry tomato, sago palm, cottonseed, and wax gourd, which makes 1-18:1-2-16:0-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 | C43H80O10 |
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Average Molecular Mass | 757.103 g/mol |
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Monoisotopic Mass | 756.575 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-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate |
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Traditional Name | 2-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate |
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SMILES | CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC=CCCCCCCCC |
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InChI Identifier | InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3 |
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InChI Key | JBZBYHKCRFIXBI-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
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | - monogalactosyldiacylglycerol-34:1 (CPD-2187 )
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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 | splash10-05n0-0190330500-8a8ff86ce3ff4cb871d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-029j-0293130100-a67b8271120270bd4b13 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01pa-0492024100-f927b1425e921e6bf3de | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bu0-0190110200-8c8cf5658d0c311d9648 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1290100000-cb653b2a234aa5603cb0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06sl-4190000000-89ed6d081ce62fd217b0 | 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 | FDB030205 |
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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 | 72955714 |
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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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