In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019ARD
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
717.421702
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
MIGNUOIEZUQEDW-RHXFVEJJSA-N
InChi (Click to copy)
InChI=1S/C36H64NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h12-13,26-27,33H,5-11,14-25,28-31H2,1-4H3,(H-,39,40,43,44)/b13-12-,27-26+/t33-/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(CCCCC/C=C\CCCCCCCC)=O