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	LMFA0805A047
Common Name	Arg 14:1(9Z)
Systematic Name	N-(9Z-tetradecenoyl)-arginine
Synonyms	-
Exact Mass	368.2787 (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	C19H36N4O3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	SGFKHIDORUZZBQ-KJPDOMRESA-N
InChI	InChI=1S/C19H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(24)23-16(18(25)26)14-15-22 -19(20)21/h5-6,16H,2-4,7-15H2,1H3,(H,23,24)(H,25,26)(H4,20,21,22)/b6-5-/t16-/m0/ s1
SMILES	CCCC/C=C\CCCCCCCC(=N[C@@H](CCNC(=N)N)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)