In-Silico Structure Database (LMISSD)
Common Name
PE(29:0/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-nonacosanoyl-2-(15-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029D23
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
935.697922
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
WRLWEHHLFSWXAM-ZGKVZROZSA-N
InChi (Click to copy)
InChI=1S/C54H98NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-34-37-41-45-53(57)61-49-52(50-63-65(59,60)62-48-47-55)64-54(58)46-42-38-35-32-29-26-27-30-33-36-40-44-51(56)43-39-6-4-2/h26-27,32-33,35-36,40,44,52H,3-25,28-31,34,37-39,41-43,45-50,55H2,1-2H3,(H,59,60)/b27-26-,35-32-,36-33-,44-40+/t52-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O