In-Silico Structure Database (LMISSD)

Common Name
Trp 17:2(9Z,12Z)
Systematic Name
N-(9Z,12Z-heptadecadienoyl)-tryptophan
LM ID
LMFA0805A794
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
452.303893
Formula
C28H40N2O3
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)
VGAHDLWDFLJFKL-WLUDQUITSA-N
InChi (Click to copy)
InChI=1S/C28H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(31)30-26(28(32)33)21-23-22-29-25-19-17-16-18-24(23)25/h5-6,8-9,16-19,22,26,29H,2-4,7,10-15,20-21H2,1H3,(H,30,31)(H,32,33)/b6-5-,9-8-/t26-/m0/s1
SMILES (Click to copy)
CCCC/C=C\C/C=C\CCCCCCCC(=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)O

References

Other Databases