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	LMFA0805A006
Common Name	Ala 14:1(9Z)
Systematic Name	N-(9Z-tetradecenoyl)-alanine
Synonyms	-
Exact Mass	297.2304 (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	C17H31NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	OYVLSMMNLIZUJX-XHPSBEMXSA-N
InChI	InChI=1S/C17H31NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21/h6-7,1 5H,3-5,8-14H2,1-2H3,(H,18,19)(H,20,21)/b7-6-/t15-/m0/s1
SMILES	CCCC/C=C\CCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)