In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/18:2(9Z,11E)(13OH[R]))
Systematic Name
1-dodecanoyl-2-(13R-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AEG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
675.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
KFFFTPRROLZRGI-NGEYOSGPSA-N
InChi (Click to copy)
InChI=1S/C35H66NO9P/c1-3-5-7-8-9-11-15-18-22-26-34(38)42-30-33(31-44-46(40,41)43-29-28-36)45-35(39)27-23-19-16-13-10-12-14-17-21-25-32(37)24-20-6-4-2/h14,17,21,25,32-33,37H,3-13,15-16,18-20,22-24,26-31,36H2,1-2H3,(H,40,41)/b17-14-,25-21+/t32-,33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C=C\[C@H](O)CCCCC)=O)COC(CCCCCCCCCCC)=O