In-Silico Structure Database (LMISSD)

Common Name
Phe 18:3(6Z,9Z,12Z)
Systematic Name
N-(6Z,9Z,12Z-octadecatrienoyl)-phenylalanine
LM ID
LMFA0805A672
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
425.292994
Formula
C27H39NO3
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)
AWHDKLORTFVJRN-JYAFZTHBSA-N
InChi (Click to copy)
InChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h6-7,9-10,12-13,16-18,20-21,25H,2-5,8,11,14-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/b7-6-,10-9-,13-12-/t25-/m0/s1
SMILES (Click to copy)
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=N[C@@H](Cc1ccccc1)C(=O)O)O

References

Other Databases