In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/12:1(10E)(9OH,12OH,12Ke))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AJV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
649.359102
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
KRBFPPPXCFGUBS-BBDGMYSXSA-N
InChi (Click to copy)
InChI=1S/C31H56NO11P/c1-2-3-4-5-6-7-8-9-10-13-16-19-30(36)40-25-28(26-42-44(38,39)41-24-23-32)43-31(37)20-17-14-11-12-15-18-27(33)21-22-29(34)35/h5-6,21-22,27-28,33H,2-4,7-20,23-26,32H2,1H3,(H,34,35)(H,38,39)/b6-5-,22-21+/t27?,28-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCC/C=C\CCCC)=O