In-Silico Structure Database (LMISSD)
Common Name
PE(37:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-heptatriacontanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029EH1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1079.812952
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
VSDATJDZGKFKHQ-CIRSXEQDSA-N
InChi (Click to copy)
InChI=1S/C62H114NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-46-61(66)70-52-54(53-72-75(68,69)71-49-48-63)73-62(67)47-43-45-59-60(74-59)50-56-55(57(64)51-58(56)65)44-41-39-10-8-6-4-2/h39,41,50,54-55,57,59-60,64H,3-38,40,42-49,51-53,63H2,1-2H3,(H,68,69)/b41-39-,56-50+/t54-,55?,57?,59?,60?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O