In-Silico Structure Database (LMISSD)
Common Name
PE(15:1(9Z)/11:2(6E,8E)(5OH,10OH,11Ke))
Systematic Name
1-(9Z-pentadecenoyl)-2-(5,10-Dihydroxy-11-oxo-6E,8E-undecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ANJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.343452
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
KQWBUFKPRWMNFW-VSVAPHRMSA-N
InChi (Click to copy)
InChI=1S/C31H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-30(36)40-25-29(26-42-44(38,39)41-23-22-32)43-31(37)21-16-19-27(34)17-14-15-18-28(35)24-33/h6-7,14-15,17-18,24,27-29,34-35H,2-5,8-13,16,19-23,25-26,32H2,1H3,(H,38,39)/b7-6-,17-14+,18-15+/t27?,28?,29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)COC(CCCCCCC/C=C\CCCCC)=O