Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37214
Common Name:	3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid
Systematic Name:	(2S,3R)-3-hydroxy-2-methylbutanoic acid
RefMet Name:	3R-Hydroxy-2S-methylbutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	118.0630 (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:	C5H10O3
InChIKey:	VEXDRERIMPLZLU-IUYQGCFVSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@@H]([C@@H](C)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12313370
LIPID MAPS ID:	LMFA01050491
HMDB ID:	HMDB0000351
Chemspider ID:	13628066
METLIN ID:	5340
Plant Metabolite Hub(Pmhub):	MS000000174

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