In-Silico Structure Database (LMISSD)

Common Name
PE(12:0/20:4(5Z,7E,11Z,14Z)(9Ke))
Systematic Name
1-dodecanoyl-2-(9-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AER
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
697.431872
Formula
C37H64NO9P
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)
XTXUAYHNQSLTBA-XYDQCMMCSA-N
InChi (Click to copy)
InChI=1S/C37H64NO9P/c1-3-5-7-9-11-13-15-18-22-26-34(39)27-23-19-17-21-25-29-37(41)47-35(33-46-48(42,43)45-31-30-38)32-44-36(40)28-24-20-16-14-12-10-8-6-4-2/h11,13,17-19,22-23,27,35H,3-10,12,14-16,20-21,24-26,28-33,38H2,1-2H3,(H,42,43)/b13-11-,19-17-,22-18-,27-23+/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases