Metabolomics Structure Database

 
MW REGNO: 246
Common Name:Isovaleric acid
Systematic Name:3-methyl-butanoic acid
RefMet Name:Isovaleric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
102.0681 (neutral)    Calculate m/z:
Formula:C5H10O2
InChIKey:GWYFCOCPABKNJV-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Branched fatty acids [FA0102]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(C)CC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:10430
LIPID MAPS ID:LMFA01020181
CHEBI ID:28484
HMDB ID:HMDB0000718
KEGG ID:C08262
Chemspider ID:10001
METLIN ID:109
BMRB ID:bmse000373
NP-MRD ID(NMR):NP0000073
EPA CompTox DB:DTXCID309182
Plant Metabolite Hub(Pmhub):MS000009605

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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