In-Silico Structure Database (LMISSD)
Common Name
PE(37:0/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-heptatriacontanoyl-2-(15-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029EH7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1047.823122
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
DLWCLWNVDFBOQM-XDLOOVDSSA-N
InChi (Click to copy)
InChI=1S/C62H114NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-39-42-45-49-53-61(65)69-57-60(58-71-73(67,68)70-56-55-63)72-62(66)54-50-46-43-40-37-34-35-38-41-44-48-52-59(64)51-47-6-4-2/h34-35,40-41,43-44,48,52,60H,3-33,36-39,42,45-47,49-51,53-58,63H2,1-2H3,(H,67,68)/b35-34-,43-40-,44-41-,52-48+/t60-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O