In-Silico Structure Database (LMISSD)
Common Name
PE(15:1(9Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-(9Z-pentadecenoyl)-2-(14-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AOK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
763.478822
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
KLMHKESGKYBRHR-VKKQLEENSA-N
InChi (Click to copy)
InChI=1S/C42H70NO9P/c1-3-5-7-9-11-12-13-14-18-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43)52-42(46)34-30-26-22-19-16-15-17-20-24-28-32-39(44)31-27-23-10-8-6-4-2/h6,8,11-12,15-16,20,22-24,26-28,32,39-40,44H,3-5,7,9-10,13-14,17-19,21,25,29-31,33-38,43H2,1-2H3,(H,47,48)/b8-6-,12-11-,16-15-,24-20-,26-22-,27-23-,32-28+/t39?,40-/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(O)C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCC)=O