Metabolomics Structure Database

 
MW REGNO: 1871
Common Name:L-Isoleucine
Systematic Name:2S-Amino-3S-methylpentanoic acid
RefMet Name:Isoleucine
Synonyms: [PubChem Synonyms]
Exact Mass:
131.0946 (neutral)    Calculate m/z:
Formula:C6H13NO2
InChIKey:AGPKZVBTJJNPAG-WHFBIAKZSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Amino fatty acids [FA0110]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C[C@@H](CC)[C@H](N)C(O)=O |&1:1,4|
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:6306
LIPID MAPS ID:LMFA01100047
CHEBI ID:17191
HMDB ID:HMDB0000172
KEGG ID:C00407
Chemspider ID:6067
METLIN ID:5193
BMRB ID:bmse000884
MetaCyc ID:ILE
NP-MRD ID(NMR):NP0000645
EPA CompTox DB:DTXCID0026882

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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