Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1427
Common Name:	(R)-3-Hydroxybutyric acid
Systematic Name:	3R-hydroxy-butanoic acid
RefMet Name:	3R-Hydroxybutyric acid
Synonyms:	Butanoic acid, 3-hydroxy-, (R)-; Butyric acid, 3-hydroxy-, D-(-)-; (-)-3-Hydroxy-n-butyric acid; (-)-3-Hydroxybutyric acid; (R)-(-)-beta-Hydroxybutyric acid; (R)-(-)-3-Hydroxybutyric acid; (R)-beta-Hydroxybutanoic acid; (R)-beta-Hydroxybutyric acid; (R)-3- [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:	WHBMMWSBFZVSSR-GSVOUGTGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H](CC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92135
LIPID MAPS ID:	LMFA01050243
CHEBI ID:	17066
HMDB ID:	HMDB0000011
KEGG ID:	C01089
Chemspider ID:	83181
NP-MRD ID(NMR):	NP0000416
Plant Metabolite Hub(Pmhub):	MS000000176

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