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	LMFA0805A050
Common Name	Arg 16:0
Systematic Name	N-(hexadecanoyl)-arginine
Synonyms	-
Exact Mass	398.3257 (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	C21H42N4O3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	JNOQOBYKVVOXEC-SFHVURJKSA-N
InChI	InChI=1S/C21H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)25-18(20(27)28)16 -17-24-21(22)23/h18H,2-17H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24)/t18-/m0/s1
SMILES	CCCCCCCCCCCCCCCC(=N[C@@H](CCNC(=N)N)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)