In-Silico Structure Database (LMISSD)

Common Name
PC(18:1(13Z)/7:1(5E)(4Ke,7OH,7Ke))
Systematic Name
1-(13Z-octadecenoyl)-2-(4-keto-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019A7Y
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
675.374752
Formula
C33H58NO11P
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
CULXLPFNLYGCHI-KAZNTQTGSA-N
InChi (Click to copy)
InChI=1S/C33H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)42-27-30(28-44-46(40,41)43-26-25-34(2,3)4)45-33(39)24-22-29(35)21-23-31(36)37/h8-9,21,23,30H,5-7,10-20,22,24-28H2,1-4H3,(H-,36,37,40,41)/b9-8-,23-21+/t30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases