Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@H](C)[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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
Plant Metabolite Hub(Pmhub):	MS000000007

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	138.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.32 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	0.73
Molar Refractivity:	35.58
Fraction sp3 Carbons:	0.83
sp3 Carbons:	5

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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