In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/22:6(5E,7Z,10Z,13Z,16Z,19Z)(4OH))
Systematic Name
1-hexadecanoyl-2-(4-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AQO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
821.557072
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
SNXRHPNOSXCJDQ-JZNSFMBASA-N
InChi (Click to copy)
InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-43(48)37-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,24-25,29,31,33,35,43-44,48H,6-7,9,11-13,15,17-19,22-23,26-28,30,32,34,36-42H2,1-5H3/b10-8-,16-14-,21-20-,25-24-,31-29-,35-33+/t43?,44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O