In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:0/18:3(6Z,9Z,12Z))
Systematic Name
1-(1Z-docosenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01039AVV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
823.645492
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
String Representations
InChiKey (Click to copy)
XPROQDPWEVHBLU-IGFHLKNXSA-N
InChi (Click to copy)
InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h15,17,21,27,31,33,40,43,47H,6-14,16,18-20,22-26,28-30,32,34-39,41-42,44-46H2,1-5H3/b17-15-,27-21-,33-31-,43-40-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCCCC