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	LMFA0805A004
Common Name	Ala 13:0
Systematic Name	N-(tridecanoyl)-alanine
Synonyms	-
Exact Mass	285.2304 (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	C16H31NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	LPXFRIFRJBSPNJ-AWEZNQCLSA-N
InChI	InChI=1S/C16H31NO3/c1-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14(2)16(19)20/h14H,3-13 H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
SMILES	CCCCCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)