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	LMFA0805A003
Common Name	Ala 12:0
Systematic Name	N-(dodecanoyl)-alanine
Synonyms	-
Exact Mass	271.2147 (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	C15H29NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	UYTOHYBIBPDOKX-ZDUSSCGKSA-N
InChI	InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2, 1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
SMILES	CCCCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)