In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/18:2(9Z,12Z)(8OH[R]))
Systematic Name
1-(9Z-tetradecenoyl)-2-(8R-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AJ6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
701.463172
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
XKRCGITYEICVNT-YZKVTLDUSA-N
InChi (Click to copy)
InChI=1S/C37H68NO9P/c1-3-5-7-9-11-13-14-15-17-19-24-28-36(40)44-32-35(33-46-48(42,43)45-31-30-38)47-37(41)29-25-21-20-23-27-34(39)26-22-18-16-12-10-8-6-4-2/h9,11-12,16,22,26,34-35,39H,3-8,10,13-15,17-21,23-25,27-33,38H2,1-2H3,(H,42,43)/b11-9-,16-12-,26-22-/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC[C@@H](O)/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O