In-Silico Structure Database (LMISSD)
Common Name
PE(P-22:1(9Z)/11:2(6E,8E)(5OH,10OH,11Ke))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(5,10-Dihydroxy-11-oxo-6E,8E-undecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029F13
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
729.458087
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
ZKONUIOOZSPDCB-BTFCPKAFSA-N
InChi (Click to copy)
InChI=1S/C38H68NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-46-33-37(34-48-50(44,45)47-31-29-39)49-38(43)28-24-27-35(41)25-21-22-26-36(42)32-40/h13-14,21-23,25-26,30,32,35-37,41-42H,2-12,15-20,24,27-29,31,33-34,39H2,1H3,(H,44,45)/b14-13-,25-21+,26-22+,30-23-/t35?,36?,37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC