In-Silico Structure Database (LMISSD)

Common Name
PE(P-22:1(9Z)/26:1(5Z))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(5Z-hexacosenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02039A1H
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
895.739392
Formula
C53H102NO7P
Predict MS/MS spectrum (Neg. Mode)
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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-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
SZZWLQUVVJTQKM-SOQKBJLWSA-N
InChi (Click to copy)
InChI=1S/C53H102NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54)50-58-48-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,38,40,45,48,52H,3-28,30,32-37,39,41-44,46-47,49-51,54H2,1-2H3,(H,56,57)/b31-29-,40-38-,48-45-/t52-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\CCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases