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	LMFA0805A049
Common Name	Arg 15:1(9Z)
Systematic Name	N-(9Z-pentadecenoyl)-arginine
Synonyms	-
Exact Mass	382.2944 (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	C20H38N4O3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	UWRCMCYXDICNFC-TUYSUELWSA-N
InChI	InChI=1S/C20H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(25)24-17(19(26)27)15-16 -23-20(21)22/h6-7,17H,2-5,8-16H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23)/b7-6-/t17-/ m0/s1
SMILES	CCCCC/C=C\CCCCCCCC(=N[C@@H](CCNC(=N)N)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)