In-Silico Structure Database (LMISSD)
Common Name
PC(15:1(9Z)/12:1(10E)(9OH,12OH,12Ke))
Systematic Name
1-(9Z-pentadecenoyl)-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019ANN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
705.421702
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
TWGXXTNOEGLXQQ-KLWWBXMVSA-N
InChi (Click to copy)
InChI=1S/C35H64NO11P/c1-5-6-7-8-9-10-11-12-13-14-17-20-23-34(40)44-29-32(30-46-48(42,43)45-28-27-36(2,3)4)47-35(41)24-21-18-15-16-19-22-31(37)25-26-33(38)39/h9-10,25-26,31-32,37H,5-8,11-24,27-30H2,1-4H3,(H-,38,39,42,43)/b10-9-,26-25+/t31?,32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCC/C=C\CCCCC)=O