In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-(9Z-tetradecenoyl)-2-(20-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AKU
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)
IQRXGASTBAWCBI-RPVYQWDUSA-N
InChi (Click to copy)
InChI=1S/C41H68NO9P/c1-3-5-6-7-8-9-16-20-23-26-29-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-30-27-24-21-18-15-13-11-10-12-14-17-19-22-25-28-31-38(43)4-2/h7-8,10-11,14-15,17-18,22,24-25,27-28,31,38-39,43H,3-6,9,12-13,16,19-21,23,26,29-30,32-37,42H2,1-2H3,(H,46,47)/b8-7-,11-10-,17-14-,18-15-,25-22-,27-24-,31-28+/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\C/C=C\C=C\C(O)CC)=O)COC(CCCCCCC/C=C\CCCC)=O