Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-27 01:17:28 UTC |
---|
Update Date | 2016-11-09 01:22:26 UTC |
---|
Accession Number | CHEM041238 |
---|
Identification |
---|
Common Name | PC(o-20:0/20:4(8Z,11Z,14Z,17Z)) |
---|
Class | Small Molecule |
---|
Description | |
---|
Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
|
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
PC(o-20:0/20:4(8Z,11Z,14Z,17Z)) | Lipid Annotator | GPCho(20:0/20:4) | Lipid Annotator, HMDB | PC(20:0/20:4) | Lipid Annotator, HMDB | Phosphatidylcholine(40:4) | Lipid Annotator, HMDB | Lecithin | Lipid Annotator, HMDB | Phosphatidylcholine(20:0/20:4) | Lipid Annotator, HMDB | GPCho(40:4) | Lipid Annotator, HMDB | 1-Arachidyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine | Lipid Annotator, HMDB | 1-eicosanyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine | Lipid Annotator, HMDB | PC(40:4) | Lipid Annotator, HMDB | 1-Arachidyl-2-eicsoate | HMDB | 1-Arachidyl-2-eicsoic acid | HMDB | gpcho(20:0/20:4n3) | HMDB | gpcho(20:0/20:4W3) | HMDB | PC Ae C40:4 | HMDB | PC(20:0/20:4n3) | HMDB | PC(20:0/20:4W3) | HMDB | PC(O-40:4) | HMDB | Phosphatidylcholine(20:0/20:4n3) | HMDB | Phosphatidylcholine(20:0/20:4W3) | HMDB |
|
---|
Chemical Formula | C48H90NO7P |
---|
Average Molecular Mass | 824.205 g/mol |
---|
Monoisotopic Mass | 823.645 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
---|
Traditional Name | (2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium |
---|
SMILES | CCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
---|
InChI Identifier | InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,33,35,47H,6-14,16,18-20,22,24-26,28,30-32,34,36-46H2,1-5H3/b17-15-,23-21-,29-27-,35-33-/t47-/m1/s1 |
---|
InChI Key | RDNHPNJCALITSY-MBZSPAKGSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerophospholipids |
---|
Sub Class | Glycerophosphocholines |
---|
Direct Parent | 1-alkyl,2-acylglycero-3-phosphocholines |
---|
Alternative Parents | |
---|
Substituents | - 1-alkyl,2-acylglycero-3-phosphocholine
- Phosphocholine
- Fatty acid ester
- Dialkyl phosphate
- Glycerol ether
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Fatty acyl
- Alkyl phosphate
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Amine
- Organic nitrogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
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 | splash10-00di-0000000090-de220e58893f382072b8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000000090-de220e58893f382072b8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0089-1900061160-42a389ce5d5214f6411c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000000090-86cf1871415afecc1f61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0032002390-68c13e11746a7ca61258 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udj-8189300000-d2a1f56835e4b777240e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000000090-35b0cc58318f5250b758 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000000090-35b0cc58318f5250b758 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udj-0007120920-3cab358b716eb15e0652 | 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 | HMDB0013442 |
---|
FooDB ID | FDB029442 |
---|
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 | 35032625 |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 52923852 |
---|
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 |
---|