In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(9Z)/8:1(6E)(5Ke,8Ke))
Systematic Name
1-(9Z-hexadecenoyl)-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AUV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
645.364187
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
KBERCUJNZQCATC-ZSWFBRLTSA-N
InChi (Click to copy)
InChI=1S/C32H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h10-11,19,21,25,30H,5-9,12-18,20,22-24,26-28H2,1-4H3/b11-10-,21-19+/t30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCCCC)=O