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	LMFA0805A031
Common Name	Ala 22:6(4Z,7Z,10Z,13Z,16Z,19Z)
Systematic Name	N-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-alanine
Synonyms	-
Exact Mass	399.2773 (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	C25H37NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	BHZOQBQXELCPJM-MORMTOSTSA-N
InChI	InChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27 )26-23(2)25(28)29/h4-5,7-8,10-11,13-14,16-17,19-20,23H,3,6,9,12,15,18,21-22H2,1- 2H3,(H,26,27)(H,28,29)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t23-/m0/s1
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)