Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 08:23:29 UTC |
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Update Date | 2016-11-09 01:21:34 UTC |
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Accession Number | CHEM036800 |
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Identification |
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Common Name | DG(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/0:0) |
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Class | Small Molecule |
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Description | Not Available |
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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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(2S)-3-Hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E)-icosa-5,8,11-trienoic acid | Generator |
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Chemical Formula | C41H70O5 |
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Average Molecular Mass | 643.006 g/mol |
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Monoisotopic Mass | 642.522 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E)-icosa-5,8,11-trienoate |
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Traditional Name | (2S)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (5E,8E,11E)-icosa-5,8,11-trienoate |
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SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@@]([H])(CO)COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC |
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InChI Identifier | InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-23,27,29,39,42H,3-11,13,15-16,20,24-26,28,30-38H2,1-2H3/b14-12+,19-17+,21-18+,23-22+,29-27+/t39-/m0/s1 |
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InChI Key | BZNQAJMEFXSIMZ-UXRHXRGXSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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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 | Diradylglycerols |
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Direct Parent | 1,2-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03du-1097004000-a8efb0f1204264adcf5f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-1093111000-37c8be391c652c60bbc5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01pa-1091120000-0fc0f533d56acc11b78e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bvu-0089003000-679e077be24b44ef336d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-1069001000-25325ab34c90e98c5997 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bt9-4094000000-4e4c48ce66ea4cc2ca60 | 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 | Not Available |
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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 | Not Available |
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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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