Metabolomics Structure Database

 
MW REGNO: 323
Common Name:Alpha-ketoisovaleric acid
Systematic Name:3-methyl-2-oxo-butanoic acid
RefMet Name:Ketoisovaleric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
116.0473 (neutral)    Calculate m/z:
Formula:C5H8O3
InChIKey:QHKABHOOEWYVLI-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Branched fatty acids [FA0102]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(C)C(=O)C(=O)O
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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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