In-Silico Structure Database (LMISSD)
Common Name
PE(11:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-undecanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ACU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
697.395487
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
LXWLRGYZZUMSBL-RANHRPFESA-N
InChi (Click to copy)
InChI=1S/C36H60NO10P/c1-3-5-7-9-11-12-14-16-20-35(39)43-27-30(28-45-48(41,42)44-25-24-37)46-36(40)21-17-19-33-34(47-33)26-31-29(22-23-32(31)38)18-15-13-10-8-6-4-2/h13,15,22-23,26,29-30,33-34H,3-12,14,16-21,24-25,27-28,37H2,1-2H3,(H,41,42)/b15-13-,31-26+/t29?,30-,33?,34?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCCCCC)=O