In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:0/22:6(4Z,7Z,10Z,13Z,15E,19Z)(17OH))
Systematic Name
1-(1Z-docosenyl)-2-(17-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019FZD
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
889.656057
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
IDJBTHAKVRWXBO-HDELPHFHSA-N
InChi (Click to copy)
InChI=1S/C52H92NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-41-46-58-48-51(49-60-62(56,57)59-47-45-53(3,4)5)61-52(55)44-40-36-33-30-27-24-22-23-26-29-32-35-39-43-50(54)42-38-9-7-2/h9,23-24,26-27,32-33,35-36,38-39,41,43,46,50-51,54H,6-8,10-22,25,28-31,34,37,40,42,44-45,47-49H2,1-5H3/b26-23-,27-24-,35-32-,36-33-,38-9-,43-39+,46-41-/t50?,51-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCCCCCC