In-Silico Structure Database (LMISSD)
Common Name
PE(21:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-heneicosanoyl-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02019DLH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
833.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
MQSYYSIKNIOKRC-JTZYARFQSA-N
InChi (Click to copy)
InChI=1S/C48H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49)44-54-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,19,21,23,25,29,31,35,37,46H,3-4,6,8-10,12,14-18,20,22,24,26-28,30,32-34,36,38-45,49H2,1-2H3,(H,52,53)/b7-5-,13-11-,21-19+,25-23-,31-29-,37-35-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O