Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 14:08:04 UTC |
---|
Update Date | 2016-11-09 01:21:56 UTC |
---|
Accession Number | CHEM038712 |
---|
Identification |
---|
Common Name | PE(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)) |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2-Aminoethoxy)[(2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinate | Generator |
|
---|
Chemical Formula | C43H72NO8P |
---|
Average Molecular Mass | 762.022 g/mol |
---|
Monoisotopic Mass | 761.500 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2-aminoethoxy)[(2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid |
---|
Traditional Name | 2-aminoethoxy((2R)-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy)phosphinic acid |
---|
SMILES | [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OCCN |
---|
InChI Identifier | InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,27,29,41H,3-5,7,9-10,15-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b8-6+,13-11+,14-12+,19-17+,21-18+,23-22+,29-27+/t41-/m1/s1 |
---|
InChI Key | CBWHTIRQEJCNCV-GBPZJCKZSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Glycerophospholipids |
---|
Sub Class | Glycerophosphoethanolamines |
---|
Direct Parent | Phosphatidylethanolamines |
---|
Alternative Parents | |
---|
Substituents | - Diacylglycero-3-phosphoethanolamine
- Phosphoethanolamine
- Dialkyl phosphate
- Fatty acid ester
- Fatty acyl
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Amino 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
|
---|
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 | splash10-0006-9040100200-ff178801af0a12a14dab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9040000100-a4f3c4a51667bb41fa6d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9064012000-1d578f12301250a06a61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udr-1195210400-3667a56819a4fcbdbb3e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fbl-9587200100-6a9b45a27bdb893ceacc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-9110000000-cb486ac5f87e68974fad | 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 | 134723258 |
---|
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 |
---|