Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 19:29:46 UTC |
---|
Update Date | 2016-11-09 01:22:11 UTC |
---|
Accession Number | CHEM040029 |
---|
Identification |
---|
Common Name | PC(P-16:0/20:4(8Z,11Z,14Z,17Z)) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
|
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Not Available |
---|
Chemical Formula | C44H80NO7P |
---|
Average Molecular Mass | 766.098 g/mol |
---|
Monoisotopic Mass | 765.567 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2-{[(2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
---|
Traditional Name | (2-{[(2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(8E,11E,14E,17E)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium |
---|
SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC([H])=C([H])CCCCCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
---|
InChI Identifier | InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-35,37-38,40-42H2,1-5H3/b10-8+,16-14+,22-20+,25-24+,39-36+/t43-/m1/s1 |
---|
InChI Key | FYYVVICAMXUASI-MVZQONDYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acyl-glycerophosphocholines. These are glycerophosphocholines 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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerophospholipids |
---|
Sub Class | Glycerophosphocholines |
---|
Direct Parent | 1-(1Z-alkenyl),2-acyl-glycerophosphocholines |
---|
Alternative Parents | |
---|
Substituents | - 1-(1z-alkenyl),2-acyl-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 | splash10-0019-9171321300-5342e4752a10449d999a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0080-3190110000-0551fa8ea1ca1511057a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0080-5090010000-c366b6ba8fc2264169e0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0096002800-a73a712022c294794b65 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dr-1093003200-ea6795508d387d33bf53 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f9i-5095000000-057f552cc7a9455b8834 | 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 |
---|