In-Silico Structure Database (LMISSD)

Common Name
PE(14:1(9Z)/18:2(9E,11E))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9E,11E-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02019AMJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
685.468257
Formula
C37H68NO8P
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]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
BOHZGXDJCMMUKT-ZLHYCHQQSA-N
InChi (Click to copy)
InChI=1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15-17,35H,3-9,11,14,18-34,38H2,1-2H3,(H,41,42)/b12-10-,15-13+,17-16+/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C/C=C/CCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases