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	LMFA0805A016
Common Name	Ala 18:3(9Z,12Z,15Z)
Systematic Name	N-(9Z,12Z,15Z-octadecatrienoyl)-alanine
Synonyms	-
Exact Mass	349.2617 (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	C21H35NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	ITSDHMHTDYCNNM-QAXLIASNSA-N
InChI	InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21( 24)25/h4-5,7-8,10-11,19H,3,6,9,12-18H2,1-2H3,(H,22,23)(H,24,25)/b5-4-,8-7-,11-10 -/t19-/m0/s1
SMILES	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)