In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/18:2(9Z,11E)(13OH[S]))
Systematic Name
1-(9Z-tetradecenoyl)-2-(13S-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AJ5
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)
ODRKQLJCDKLUFL-UQFWDDOOSA-N
InChi (Click to copy)
InChI=1S/C37H68NO9P/c1-3-5-7-8-9-10-11-14-17-20-24-28-36(40)44-32-35(33-46-48(42,43)45-31-30-38)47-37(41)29-25-21-18-15-12-13-16-19-23-27-34(39)26-22-6-4-2/h8-9,16,19,23,27,34-35,39H,3-7,10-15,17-18,20-22,24-26,28-33,38H2,1-2H3,(H,42,43)/b9-8-,19-16-,27-23+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C=C\[C@@H](O)CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O