In-Silico Structure Database (LMISSD)
Common Name
PE(15:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-pentadecanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AL9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
771.468652
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
YRTXPJKIEWPSAU-UEPFBBNGSA-N
InChi (Click to copy)
InChI=1S/C40H70NO11P/c1-3-5-7-9-11-12-13-14-15-16-18-20-24-39(44)48-30-32(31-50-53(46,47)49-27-26-41)51-40(45)25-21-23-37-38(52-37)28-34-33(35(42)29-36(34)43)22-19-17-10-8-6-4-2/h17,19,28,32-33,35,37-38,42H,3-16,18,20-27,29-31,41H2,1-2H3,(H,46,47)/b19-17-,34-28+/t32-,33?,35?,37?,38?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O