In-Silico Structure Database (LMISSD)

Common Name
PA(22:1(13Z)/4:0)
Systematic Name
1-(13Z-docosenoyl)-2-butyryl-sn-glycero-3-phosphate
LM ID
LMGP20079C3R
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
562.363458
Formula
C29H55O8P
Predict MS/MS spectrum (Neg. Mode)
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 glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
PCVJIJJWMLRQAH-FRSJXWKWSA-N
InChi (Click to copy)
InChI=1S/C29H55O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(30)35-25-27(26-36-38(32,33)34)37-29(31)23-4-2/h11-12,27H,3-10,13-26H2,1-2H3,(H2,32,33,34)/b12-11-/t27-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases