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	LMFA0805A034
Common Name	Ala 25:0
Systematic Name	N-(pentacosanoyl)-alanine
Synonyms	-
Exact Mass	453.4182 (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	C28H55NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	PCCROGDKQPGXLF-SANMLTNESA-N
InChI	InChI=1S/C28H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24 -25-27(30)29-26(2)28(31)32/h26H,3-25H2,1-2H3,(H,29,30)(H,31,32)/t26-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)