In-Silico Structure Database (LMISSD)
Common Name
Ile 18:2(9Z,12Z)
Systematic Name
N-(9Z,12Z-octadecadienoyl)-isoleucine
LM ID
LMFA0805A457
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
393.324294
Formula
Main
Classification
Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amino acids [FA0805]
String Representations
InChiKey (Click to copy)
NLHYAAGTDKOGDG-PHOXAGLOSA-N
InChi (Click to copy)
InChI=1S/C24H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h9-10,12-13,21,23H,4-8,11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b10-9-,13-12-/t21-,23-/m0/s1
SMILES (Click to copy)
CCCCC/C=C\C/C=C\CCCCCCCC(=N[C@@H]([C@@H](C)CC)C(=O)O)O