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	LMFA0805A011
Common Name	Ala 17:1(9Z)
Systematic Name	N-(9Z-heptadecenoyl)-alanine
Synonyms	-
Exact Mass	339.2773 (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	C20H37NO3
Category	Fatty Acyls [FA]
Main Class	Fatty amides [FA08]
Sub Class	N-acyl amino acids [FA0805]
PubChem Compound ID (CID)	-
InChIKey	KHBSEJYEDACTPQ-LPADLIQXSA-N
InChI	InChI=1S/C20H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18(2)20(23) 24/h9-10,18H,3-8,11-17H2,1-2H3,(H,21,22)(H,23,24)/b10-9-/t18-/m0/s1
SMILES	CCCCCCC/C=C\CCCCCCCC(=N[C@@H](C)C(=O)O)O
MS Spectra	-
Status	Active (generated by computational methods)