In-Silico Structure Database (LMISSD)
Common Name
PE(12:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-dodecanoyl-2-(12S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AEU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
699.447522
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
SUNPVTGGIYODKR-PPPHBCAPSA-N
InChi (Click to copy)
InChI=1S/C37H66NO9P/c1-3-5-7-9-11-12-16-20-24-28-36(40)44-32-35(33-46-48(42,43)45-31-30-38)47-37(41)29-25-21-17-14-13-15-19-23-27-34(39)26-22-18-10-8-6-4-2/h14-15,17-19,22-23,27,34-35,39H,3-13,16,20-21,24-26,28-33,38H2,1-2H3,(H,42,43)/b17-14-,19-15-,22-18-,27-23+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O