In-Silico Structure Database (LMISSD)
Common Name
PE(38:0/20:4(5Z,8Z,10E,14Z)(12Ke))
Systematic Name
1-octatriacontanoyl-2-(12-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029EJ1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1061.838772
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
UCNPWABRGJZRRK-RBJHMGLFSA-N
InChi (Click to copy)
InChI=1S/C63H116NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-42-46-50-54-62(66)70-58-61(59-72-74(68,69)71-57-56-64)73-63(67)55-51-47-43-40-39-41-45-49-53-60(65)52-48-44-10-8-6-4-2/h40-41,43-45,48-49,53,61H,3-39,42,46-47,50-52,54-59,64H2,1-2H3,(H,68,69)/b43-40-,45-41-,48-44-,53-49+/t61-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C=C\C(=O)C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O