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	LMFA0805A008
Common Name	Ala 15:1(9Z)
Systematic Name	N-(9Z-pentadecenoyl)-alanine
Synonyms	-
Exact Mass	311.2460 (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	C18H33NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	BHWZAPCAFYDHLQ-PTZVLDCSSA-N
InChI	InChI=1S/C18H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h7- 8,16H,3-6,9-15H2,1-2H3,(H,19,20)(H,21,22)/b8-7-/t16-/m0/s1
SMILES	CCCCC/C=C\CCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)