In-Silico Structure Database (LMISSD)
Common Name
PE(14:1(9Z)/12:1(10E)(9OH,12Ke))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AJU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
633.364187
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
MPCOQUFWPCAFRF-DLHYZYMDSA-N
InChi (Click to copy)
InChI=1S/C31H56NO10P/c1-2-3-4-5-6-7-8-9-10-13-16-21-30(35)39-26-29(27-41-43(37,38)40-25-23-32)42-31(36)22-17-14-11-12-15-19-28(34)20-18-24-33/h5-6,18,20,24,28-29,34H,2-4,7-17,19,21-23,25-27,32H2,1H3,(H,37,38)/b6-5-,20-18+/t28?,29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCC)=O