In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-(9Z-tetradecenoyl)-2-(16-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AKV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
749.463172
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
DVKKFOKVGDASEW-HVWLCXLSSA-N
InChi (Click to copy)
InChI=1S/C41H68NO9P/c1-3-5-7-9-10-11-14-18-21-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-22-19-16-13-12-15-17-20-23-27-31-38(43)30-26-8-6-4-2/h6,8-10,13,15-17,22-23,25-27,30,38-39,43H,3-5,7,11-12,14,18-21,24,28-29,31-37,42H2,1-2H3,(H,46,47)/b8-6-,10-9-,16-13-,17-15-,25-22-,27-23-,30-26+/t38?,39-/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\CCCC)=O