In-Silico Structure Database (LMISSD)
Common Name
PE(17:2(9Z,12Z)/20:4(5Z,7E,11Z,14Z)(9OH[S]))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(9S-HETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029AZK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
765.494472
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]
String Representations
InChiKey (Click to copy)
NJXDJSGSCUILIM-NKTXPZBCSA-N
InChi (Click to copy)
InChI=1S/C42H72NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43)52-42(46)34-30-26-22-24-28-32-39(44)31-27-23-20-18-12-10-8-6-4-2/h9,11-12,14-15,18,22-24,27-28,32,39-40,44H,3-8,10,13,16-17,19-21,25-26,29-31,33-38,43H2,1-2H3,(H,47,48)/b11-9-,15-14-,18-12-,24-22-,27-23-,32-28+/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O