Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 12:51:30 UTC |
---|
Update Date | 2016-11-09 01:21:51 UTC |
---|
Accession Number | CHEM038318 |
---|
Identification |
---|
Common Name | PE(18:0/20:0) |
---|
Class | Small Molecule |
---|
Description | PE(18:0/20:0), also known as GPEtn(38:0), 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. Thus, PE(18:0/20:0) is considered to be a glycerophosphoethanolamine lipid molecule. PE(18:0/20:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. PE(18:0/20:0) exists in all living organisms, ranging from bacteria to humans. PE(18:0/20:0) participates in a number of enzymatic reactions, within cattle. In particular, Cytidine monophosphate and PE(18:0/20:0) can be biosynthesized from CDP-ethanolamine and DG(18:0/20:0/0:0) through the action of the enzyme choline/ethanolaminephosphotransferase. Furthermore, PE(18:0/20:0) can be biosynthesized from PS(18:0/20:0) through its interaction with the enzyme phosphatidylserine decarboxylase. Furthermore, PE(18:0/20:0) can be biosynthesized from PS(18:0/20:0) through its interaction with the enzyme phosphatidylserine decarboxylase. Finally, Cytidine monophosphate and PE(18:0/20:0) can be biosynthesized from CDP-ethanolamine and DG(18:0/20:0/0:0); which is mediated by the enzyme choline/ethanolaminephosphotransferase. In cattle, PE(18:0/20:0) is involved in a couple of metabolic pathways, which include phosphatidylcholine biosynthesis PC(18:0/20:0) pathway and phosphatidylethanolamine biosynthesis pe(18:0/20:0) pathway. |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
Phophatidylethanolamine(18:0/20:0) | HMDB | GPEtn(18:0/20:0) | HMDB | 1-Stearoyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine | HMDB | Phophatidylethanolamine(38:0) | HMDB | GPEtn(38:0) | HMDB | 1-Octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamine | HMDB | PE(38:0) | HMDB | PE(18:0/20:0) | Lipid Annotator |
|
---|
Chemical Formula | C43H86NO8P |
---|
Average Molecular Mass | 776.134 g/mol |
---|
Monoisotopic Mass | 775.609 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propoxy]phosphinic acid |
---|
Traditional Name | 2-aminoethoxy((2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propoxy)phosphinic acid |
---|
SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC |
---|
InChI Identifier | InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1 |
---|
InChI Key | TZINTCMFTOUPSN-VQJSHJPSSA-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
- Fatty acid ester
- Dialkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Fatty acyl
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Primary aliphatic amine
- Organic nitrogen compound
- Primary amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0011000900-4b0862622120ab996c71 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0011000900-4b0862622120ab996c71 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03lr-0399410600-88923c0936b3cdd8fb63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000001900-996a5650ae3eef48ad47 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-0003419700-422ddc13e256003640d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0003419300-d7605597e8ce67bf3e95 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000001900-299d3d516bc91c900ff9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-0000001900-5b9159548ba9c942e567 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0100201900-7ab1be3fbddeff237415 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000001900-0b1fcb7771147698de92 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-0003419700-f928cce44e52cfc25fc5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0003419300-46b44531606a166ba6fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0011000900-a044e06b5d24a28c67b9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0011000900-a044e06b5d24a28c67b9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03lr-0399410600-1375b413633373721735 | 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 | HMDB0008998 |
---|
FooDB ID | FDB026188 |
---|
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 | 449007 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | ECMDB24325 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|