In-Silico Structure Database (LMISSD)
Common Name
PC(12:0/22:6(4Z,7Z,11E,13Z,16Z,19Z)(10OH))
Systematic Name
1-dodecanoyl-2-(10-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AE9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
765.494472
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
CVICTEBIDYHXOT-KFGRHOMZSA-N
InChi (Click to copy)
InChI=1S/C42H72NO9P/c1-6-8-10-12-14-16-18-19-23-27-31-39(44)32-28-24-21-22-26-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-25-20-17-15-13-11-9-7-2/h8,10,14,16,19,22-24,26-28,31,39-40,44H,6-7,9,11-13,15,17-18,20-21,25,29-30,32-38H2,1-5H3/b10-8-,16-14-,23-19-,26-22-,28-24-,31-27+/t39?,40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O