In-Silico Structure Database (LMISSD)
Common Name
PE(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-(9Z-heptadecenoyl)-2-(16-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AX3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
791.510122
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
YWXUBLBTJKJEIP-SQWCEWCDSA-N
InChi (Click to copy)
InChI=1S/C44H74NO9P/c1-3-5-7-9-10-11-12-13-14-18-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45)54-44(48)36-32-28-25-22-19-16-15-17-20-23-26-30-34-41(46)33-29-8-6-4-2/h6,8,12-13,16-17,19-20,25-26,28-30,33,41-42,46H,3-5,7,9-11,14-15,18,21-24,27,31-32,34-40,45H2,1-2H3,(H,49,50)/b8-6-,13-12-,19-16-,20-17-,28-25-,30-26-,33-29+/t41?,42-/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\CC(O)/C=C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O