In-Silico Structure Database (LMISSD)

Common Name
PE(O-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02029AR2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
775.551592
Formula
C45H78NO7P
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)
IVBLZGVNSKPGOR-SYTJABNGSA-N
InChi (Click to copy)
InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,20-18-,23-22-,28-26-,34-32-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCC/C=C\CCCCCCCC

References

Other Databases