Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201147
Common Name:	beta-Homoisoleucine
Systematic Name:	(3R,4S)-3-amino-4-methyl-hexanoic acid
RefMet Name:	beta-Homoisoleucine
Synonyms:	L-beta-Homoisoleucine [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:	JHEDYGILOIBOTL-NTSWFWBYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Beta amino acids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@H](C)[C@@H](CC(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	16211048
Chemspider ID:	17339115

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