Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37031
Common Name:	(S)-3-Hydroxyisobutyric acid
Systematic Name:	(2S)-3-hydroxy-2-methylpropanoic acid
RefMet Name:	3-Hydroxyisobutyric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	104.0473 (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:	C4H8O3
InChIKey:	DBXBTMSZEOQQDU-VKHMYHEASA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Hydroxy acids and derivatives [C0000472]
ClassyFire subclass:	Beta hydroxy acids and derivatives [C0001713]
ClassyFire direct parent:	Beta hydroxy acids and derivatives [C0001713]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H](CO)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:	440873
CHEBI ID:	37373
HMDB ID:	HMDB0000023
KEGG ID:	C01188
Chemspider ID:	389707
METLIN ID:	483
MetaCyc ID:	CPD-12175
NP-MRD ID(NMR):	NP0001046
Plant Metabolite Hub(Pmhub):	MS000017143

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