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	LMFA0805A007
Common Name	Ala 15:0
Systematic Name	N-(pentadecanoyl)-alanine
Synonyms	-
Exact Mass	313.2617 (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	C18H35NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	VOQZXMRDPMEGKJ-INIZCTEOSA-N
InChI	InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16 H,3-15H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1
SMILES	CCCCCCCCCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)