In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/7:1(5E)(4Ke,7Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AST
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
631.348537
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
RHSANNKALZGPLN-NCXLRPIBSA-N
InChi (Click to copy)
InChI=1S/C31H54NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(35)39-26-29(42-31(36)22-21-28(34)19-18-24-33)27-41-43(37,38)40-25-23-32(2,3)4/h12-13,18-19,24,29H,5-11,14-17,20-23,25-27H2,1-4H3/b13-12-,19-18+/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)/C=C/C=O)=O)COC(CCCCC/C=C\CCCCCCCC)=O