In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-(7Z-hexadecenoyl)-2-(20-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019ASE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
819.541422
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
NMGYHIMNTWDCQP-SYEZAESOSA-N
InChi (Click to copy)
InChI=1S/C46H78NO9P/c1-6-8-9-10-11-12-13-18-22-25-28-31-34-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-35-32-29-26-23-20-17-15-14-16-19-21-24-27-30-33-36-43(48)7-2/h14-15,18-23,27,29-30,32-33,36,43-44,48H,6-13,16-17,24-26,28,31,34-35,37-42H2,1-5H3/b15-14-,21-19-,22-18-,23-20-,30-27-,32-29-,36-33+/t43?,44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)=O)COC(CCCCC/C=C\CCCCCCCC)=O