Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 19:56:59 UTC |
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Update Date | 2016-11-09 01:22:12 UTC |
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Accession Number | CHEM040140 |
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Identification |
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Common Name | PE(P-16:0/20:2(11Z,14Z)) |
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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)-hexadec-1-en-1-yloxy]-2-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy]phosphinate | Generator |
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Chemical Formula | C41H78NO7P |
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Average Molecular Mass | 728.049 g/mol |
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Monoisotopic Mass | 727.552 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2-aminoethoxy)[(2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid |
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Traditional Name | 2-aminoethoxy((2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(11E,14E)-icosa-11,14-dienoyloxy]propoxy)phosphinic acid |
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SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCCCCCCCCCC)COP(O)(=O)OCCN |
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InChI Identifier | InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,36,40H,3-10,12,14-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11+,19-17+,36-33+/t40-/m1/s1 |
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InChI Key | NRDJGXANLABPHN-NXJVBELYSA-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 | splash10-0006-9030100100-bb0023e61800d2ba97f1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9040001000-e189ac7de9a60ce9942d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-8090011000-46c1cc57a66746900686 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0550-3396604600-fc95f3873c218543807a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004u-9551200100-ff72662d54c8623cee04 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-9100000000-4736cef65403f811ecf8 | 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 | 134753361 |
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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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