In-Silico Structure Database (LMISSD)

Common Name
PE(O-14:0/17:2(9Z,12Z))
Systematic Name
1-tetradecyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02029AAN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
659.488992
Formula
C36H70NO7P
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-alkyl,2-acylglycerophosphoethanolamines [GP0202]

String Representations

InChiKey (Click to copy)
GCMPWHIUGONIQJ-OQCYZTJGSA-N
InChi (Click to copy)
InChI=1S/C36H70NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-36(38)44-35(34-43-45(39,40)42-32-30-37)33-41-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h9,11,15,17,35H,3-8,10,12-14,16,18-34,37H2,1-2H3,(H,39,40)/b11-9-,17-15-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COCCCCCCCCCCCCCC

References

Other Databases