In-Silico Structure Database (LMISSD)

Common Name
PE(O-22:1(9Z)/22:2(13Z,16Z))
Systematic Name
1-(9Z-docosenyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02029BAD
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
839.676792
Formula
C49H94NO7P
Predict MS/MS spectrum (Neg. Mode)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-alkyl,2-acylglycerophosphoethanolamines [GP0202]

String Representations

InChiKey (Click to copy)
NTOWZPSRILMIPN-MBRZDAJPSA-N
InChi (Click to copy)
InChI=1S/C49H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-54-46-48(47-56-58(52,53)55-45-43-50)57-49(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,48H,3-11,13,15-17,19,21-24,26,28-47,50H2,1-2H3,(H,52,53)/b14-12-,20-18-,27-25-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases