In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-dodecanoyl-2-(13-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AE8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
723.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
AMBRRSUCELDHRC-KWPXWLCGSA-N
InChi (Click to copy)
InChI=1S/C39H66NO9P/c1-3-5-7-9-11-13-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-15-12-14-17-21-25-29-36(41)28-24-20-16-10-8-6-4-2/h6,8,12,14,16,19-21,23-25,28,36-37,41H,3-5,7,9-11,13,15,17-18,22,26-27,29-35,40H2,1-2H3,(H,44,45)/b8-6-,14-12-,20-16-,23-19-,25-21-,28-24+/t36?,37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O