Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87107
Common Name:	Homoisoleucine
Systematic Name:	(2S)-2-amino-4-methyl-hexanoic acid
RefMet Name:	Homoisoleucine
Synonyms:	4-Methylnorleucine [PubChem Synonyms]
Exact Mass:	145.1103 (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:	C7H15NO2
InChIKey:	MBZXSJWDBIIBLL-GDVGLLTNSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	L-alpha-amino acids [C0004146]
SMILES:	CCC(C)C[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	192784
CHEBI ID:	165863
Chemspider ID:	167299
Plant Metabolite Hub(Pmhub):	MS000206921

Calculated physicochemical properties:

No data available

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