In-Silico Structure Database (LMISSD)
Common Name
PC(15:1(9Z)/22:6(4Z,6E,10Z,13Z,16Z,19Z)(8OH))
Systematic Name
1-(9Z-pentadecenoyl)-2-(8-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AOJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
805.525772
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
NMEKJKBRZBWUQG-YIUXVLQGSA-N
InChi (Click to copy)
InChI=1S/C45H76NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-42(47)35-31-28-29-33-37-45(49)55-43(41-54-56(50,51)53-39-38-46(3,4)5)40-52-44(48)36-32-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20,22,26,28-31,35,42-43,47H,6-7,9,11-13,18-19,21,23-25,27,32-34,36-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,29-28-,30-26-,35-31+/t42?,43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCC)=O