In-Silico Structure Database (LMISSD)
Common Name
PE(15:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-pentadecanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AMA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
753.458087
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
JJMHRDUIDIYUNK-KDAYEEAFSA-N
InChi (Click to copy)
InChI=1S/C40H68NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-24-39(43)47-31-34(32-49-52(45,46)48-29-28-41)50-40(44)25-21-23-37-38(51-37)30-35-33(26-27-36(35)42)22-19-17-10-8-6-4-2/h17,19,26-27,30,33-34,37-38H,3-16,18,20-25,28-29,31-32,41H2,1-2H3,(H,45,46)/b19-17-,35-30+/t33?,34-,37?,38?/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(CCCCCCCCCCCCCC)=O