In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/9:2(5E,7E)(4Ke,9Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(4,9-dioxo-5E,7E-nonadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AS5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
657.364187
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
OHMDIDYOAJRHRA-WBDKDTFYSA-N
InChi (Click to copy)
InChI=1S/C33H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32(37)41-28-31(29-43-45(39,40)42-27-25-34(2,3)4)44-33(38)24-23-30(36)21-18-17-20-26-35/h12-13,17-18,20-21,26,31H,5-11,14-16,19,22-25,27-29H2,1-4H3/b13-12-,20-17+,21-18+/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)/C=C/C=C/C=O)=O)COC(CCCCC/C=C\CCCCCCCC)=O