Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 19:26:22 UTC |
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Update Date | 2016-11-09 01:22:10 UTC |
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Accession Number | CHEM039986 |
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Identification |
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Common Name | PA(20:4(5Z,8Z,11Z,14Z)e/2:0) |
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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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[(2R)-2-(Acetyloxy)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraen-1-yloxy]propoxy]phosphonate | Generator |
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Chemical Formula | C25H43O7P |
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Average Molecular Mass | 486.586 g/mol |
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Monoisotopic Mass | 486.275 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | [(2R)-2-(acetyloxy)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraen-1-yloxy]propoxy]phosphonic acid |
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Traditional Name | (2R)-2-(acetyloxy)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraen-1-yloxy]propoxyphosphonic acid |
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SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCOC[C@]([H])(COP(O)(O)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C25H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-22-25(32-24(2)26)23-31-33(27,28)29/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-23H2,1-2H3,(H2,27,28,29)/b8-7+,11-10+,14-13+,17-16+/t25-/m1/s1 |
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InChI Key | LTIFQHVEGFEXBJ-PDXKBQATSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1-alkyl,2-acylglycerophosphates. These are glycerophosphates in which the O-1 atom of the glycerol is bonded to a fatty acid (saturated or unsaturated) through an ether linkage, and the O-2 atom is bonded to another fatty acid through an ester linkage. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerophospholipids |
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Sub Class | Glycerophosphates |
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Direct Parent | 1-alkyl,2-acylglycerophosphates |
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Alternative Parents | |
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Substituents | - 1-alkyl,2-acyl-glycerol-3-phosphate
- Monoalkyl phosphate
- Glycerol ether
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | splash10-000j-3014900000-e743422e5f915edc190e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dj-7297500000-2439e3bb111982d57974 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-8197000000-3793605343850952e3ac | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0573-9000800000-f07aedfbbeecbfbfedc7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-8f530b7465def48254d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-f51559d25f2d99adf571 | 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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