In-Silico Structure Database (LMISSD)

Common Name
PE(16:1(7Z)/4:1(3E))
Systematic Name
1-(7Z-hexadecenoyl)-2-3E-butenoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ASO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
519.296107
Formula
C25H46NO8P
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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]

String Representations

InChiKey (Click to copy)
UDJJIXWHXFREND-GBJNBNQZSA-N
InChi (Click to copy)
InChI=1S/C25H46NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)31-21-23(34-25(28)17-4-2)22-33-35(29,30)32-20-19-26/h4,11-12,23H,2-3,5-10,13-22,26H2,1H3,(H,29,30)/b12-11-/t23-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC=C)=O)COC(CCCCC/C=C\CCCCCCCC)=O

References

Other Databases