In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/22:6(4Z,7Z,10Z,13Z,15E,19Z)(17OH))
Systematic Name
1-dodecanoyl-2-(17-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AE5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
723.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
MGIDKNORQPKGDA-CXDDYYBKSA-N
InChi (Click to copy)
InChI=1S/C39H66NO9P/c1-3-5-7-8-9-15-19-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-20-17-14-12-10-11-13-16-18-21-25-29-36(41)28-24-6-4-2/h6,11-14,18,20-21,23-25,29,36-37,41H,3-5,7-10,15-17,19,22,26-28,30-35,40H2,1-2H3,(H,44,45)/b13-11-,14-12-,21-18-,23-20-,24-6-,29-25+/t36?,37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)=O)COC(CCCCCCCCCCC)=O