Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 11:56:23 UTC |
---|
Update Date | 2016-11-09 01:21:47 UTC |
---|
Accession Number | CHEM038007 |
---|
Identification |
---|
Common Name | PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-18:1(11Z)) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Not Available |
---|
Chemical Formula | C48H84NO7P |
---|
Average Molecular Mass | 818.174 g/mol |
---|
Monoisotopic Mass | 817.599 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | [2-({3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium |
---|
Traditional Name | [2-({3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium |
---|
SMILES | [H]\C(CCCCCC)=C(\[H])CCCCCCCC\C([H])=C(/[H])OC(COC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
---|
InChI Identifier | InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,35,37,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/b16-14+,19-17+,22-20+,26-25+,31-29+,37-35+,43-40+ |
---|
InChI Key | SJJGNKGNESOYIJ-FJPBMSLUSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as 1-acyl,2-(1z-alkenyl)-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O1-position, and one 1Z-alkenyl chain attached through an ether linkage at the O2-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerophospholipids |
---|
Sub Class | Glycerophosphocholines |
---|
Direct Parent | 1-acyl,2-(1Z-alkenyl)-glycerophosphocholines |
---|
Alternative Parents | |
---|
Substituents | - 1-acyl,2-(1z-alkenyl)-glycerophosphocholine
- Phosphocholine
- Glycerol vinyl ether
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9024212130-a19370b3b5ad3679e64f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pa-7398124110-7292970190171a79fae7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001a-9086014200-ec1071c0ba3a8f176958 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02vi-0029000030-c298f07da341382f8d37 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0029000100-d4eb3da0031fc5260204 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-5069200000-fb111c2ab404d2c863b4 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | Not Available |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | Not Available |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|