Metabolomics Structure Database

 
MW REGNO: 1281
Common Name:alpha-hydroxy butyric acid
Systematic Name:2-hydroxy-butanoic acid
RefMet Name:2-Hydroxybutyric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
104.0473 (neutral)    Calculate m/z:
Formula:C4H8O3
InChIKey:AFENDNXGAFYKQO-UHFFFAOYSA-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
NP-MRD NMR spectra:View NMR spectra
SMILES:CCC(O)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:11266
LIPID MAPS ID:LMFA01050004
CHEBI ID:1148
HMDB ID:HMDB0000008
KEGG ID:C05984
Chemspider ID:10792
METLIN ID:3783
MetaCyc ID:CPD-3564
NP-MRD ID(NMR):NP0000052
Plant Metabolite Hub(Pmhub):MS000009771

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

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