In-Silico Structure Database (LMISSD)

Common Name
PE(12:0/4:0)
Systematic Name
1-dodecanoyl-2-butyryl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AFF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
467.264807
Formula
C21H42NO8P
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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]

String Representations

InChiKey (Click to copy)
WNFJIYRGTXEJKI-LJQANCHMSA-N
InChi (Click to copy)
InChI=1S/C21H42NO8P/c1-3-5-6-7-8-9-10-11-12-14-20(23)27-17-19(30-21(24)13-4-2)18-29-31(25,26)28-16-15-22/h19H,3-18,22H2,1-2H3,(H,25,26)/t19-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases