In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-(1Z,11Z-docosenyl)-2-PGD2-sn-glycero-3-phosphocholine
LM ID
LMGP20019F0S
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
895.630237
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
NDHGOMOLMHIWJP-ZFTMFPRJSA-N
InChi (Click to copy)
InChI=1S/C50H90NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-32-39-58-42-45(43-60-62(56,57)59-40-38-51(3,4)5)61-50(55)35-31-27-26-30-34-46-47(49(54)41-48(46)53)37-36-44(52)33-29-9-7-2/h17-18,26,30,32,36-37,39,44-48,52-53H,6-16,19-25,27-29,31,33-35,38,40-43H2,1-5H3/b18-17-,30-26-,37-36+,39-32-/t44-,45+,46+,47+,48-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC