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	LMFA0805A009
Common Name	Ala 16:1(9Z)
Systematic Name	N-(9Z-hexadecenoyl)-alanine
Synonyms	-
Exact Mass	325.2617 (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	C19H35NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	FIWFAXHHHSXJMC-JJEJIETFSA-N
InChI	InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/ h8-9,17H,3-7,10-16H2,1-2H3,(H,20,21)(H,22,23)/b9-8-/t17-/m0/s1
SMILES	CCCCCC/C=C\CCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)