In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-(1Z-docosenyl)-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphocholine
LM ID
LMGP20019FYX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
895.630237
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
JNNYUHPBTVNPOY-LMRQUJGASA-N
InChi (Click to copy)
InChI=1S/C50H90NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-37-57-41-43(42-59-62(55,56)58-38-36-51(3,4)5)60-50(54)35-32-34-48-49(61-48)39-45-44(46(52)40-47(45)53)33-30-28-13-11-9-7-2/h28,30-31,37,39,43-44,46,48-49,52H,6-27,29,32-36,38,40-42H2,1-5H3/b30-28-,37-31-,45-39+/t43-,44?,46?,48?,49?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCCCC