In-Silico Structure Database (LMISSD)
Common Name
PC(15:1(9Z)/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-(9Z-pentadecenoyl)-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AN6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.489387
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
QJYAFPHISOGXJA-OVIYPNOHSA-N
InChi (Click to copy)
InChI=1S/C43H72NO10P/c1-6-8-10-12-14-15-16-17-18-19-21-23-27-42(46)50-34-37(35-52-55(48,49)51-32-31-44(3,4)5)53-43(47)28-24-26-40-41(54-40)33-38-36(29-30-39(38)45)25-22-20-13-11-9-7-2/h14-15,20,22,29-30,33,36-37,40-41H,6-13,16-19,21,23-28,31-32,34-35H2,1-5H3/b15-14-,22-20-,38-33+/t36?,37-,40?,41?/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)COC(CCCCCCC/C=C\CCCCC)=O