In-Silico Structure Database (LMISSD)
Common Name
PC(P-20:1(11Z)/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphocholine
LM ID
LMGP20019FU6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
847.572722
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
QUMKMFBFMRUBLM-QXERHSMSSA-N
InChi (Click to copy)
InChI=1S/C48H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-37-54-40-43(41-56-59(52,53)55-38-36-49(3,4)5)57-48(51)33-30-32-46-47(58-46)39-44-42(34-35-45(44)50)31-28-26-13-11-9-7-2/h17-18,26,28-29,34-35,37,39,42-43,46-47H,6-16,19-25,27,30-33,36,38,40-41H2,1-5H3/b18-17-,28-26-,37-29-,44-39+/t42?,43-,46?,47?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCC