Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 20:12:11 UTC |
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Update Date | 2016-11-09 01:22:12 UTC |
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Accession Number | CHEM040208 |
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Identification |
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Common Name | PE(P-18:1(11Z)/24:0) |
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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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(2-Aminoethoxy)[(2R)-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-2-(tetracosanoyloxy)propoxy]phosphinate | Generator |
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Chemical Formula | C47H92NO7P |
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Average Molecular Mass | 814.227 g/mol |
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Monoisotopic Mass | 813.661 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2-aminoethoxy)[(2R)-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-2-(tetracosanoyloxy)propoxy]phosphinic acid |
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Traditional Name | 2-aminoethoxy((2R)-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-2-(tetracosanoyloxy)propoxy)phosphinic acid |
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SMILES | [H]\C(CCCCCC)=C(\[H])CCCCCCCC\C([H])=C(/[H])OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C47H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16,39,42,46H,3-13,15,17-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b16-14+,42-39+/t46-/m1/s1 |
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InChI Key | GBVAJFIGBULPII-FZEGYLOISA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position. |
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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 | Glycerophosphoethanolamines |
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Direct Parent | 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines |
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Alternative Parents | |
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Substituents | - 1-(1z-alkenyl),2-acylglycerophosphoethanolamine
- Glycerol vinyl ether
- Phosphoethanolamine
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Carboxylic acid ester
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Carbonyl group
- Amine
- 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 | splash10-0006-9003100010-a9edde6d2de96533ef27 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9013000100-1b5e4c9ccdf6072b1c77 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9027003200-c5dbcd0f27f7c3e89493 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02tc-3379710560-1540b1387419e7d36258 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ou-9442110100-7ee49c85f992f1fdf712 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-9101000000-f3dc7c4e09db1586f54c | 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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