In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA0805A023
Common Name	Ala 20:3(8Z,11Z,14Z)
Systematic Name	N-(8Z,11Z,14Z-eicosatrienoyl)-alanine
Synonyms	-
Exact Mass	377.2930 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C23H39NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	GPWVFZLAEDBUPI-YWUINODQSA-N
InChI	InChI=1S/C23H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21 (2)23(26)27/h7-8,10-11,13-14,21H,3-6,9,12,15-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7- ,11-10-,14-13-/t21-/m0/s1
SMILES	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)