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	LMFA0805A012
Common Name	Ala 17:2(9Z,12Z)
Systematic Name	N-(9Z,12Z-heptadecadienoyl)-alanine
Synonyms	-
Exact Mass	337.2617 (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	C20H35NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	AXNCTEJUUSLZGZ-RKRHOQAZSA-N
InChI	InChI=1S/C20H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23) 24/h6-7,9-10,18H,3-5,8,11-17H2,1-2H3,(H,21,22)(H,23,24)/b7-6-,10-9-/t18-/m0/s1
SMILES	CCCC/C=C\C/C=C\CCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)