In-Silico Structure Database (LMISSD)

Common Name
Thr 18:2(9Z,12Z)
Systematic Name
N-(9Z,12Z-octadecadienoyl)-threonine
LM ID
LMFA0805A754
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
381.287909
Formula
C22H39NO4
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
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amino acids [FA0805]

String Representations

InChiKey (Click to copy)
CPBVVRAHTOLIDV-LVOPLCSHSA-N
InChi (Click to copy)
InChI=1S/C22H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h7-8,10-11,19,21,24H,3-6,9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b8-7-,11-10-/t19-,21+/m1/s1
SMILES (Click to copy)
CCCCC/C=C\C/C=C\CCCCCCCC(=N[C@@H]([C@@H](C)O)C(=O)O)O

References

Other Databases