Metabolomics Structure Database

 
MW REGNO: 27
Common Name:Valeric acid
Systematic Name:pentanoic acid
RefMet Name:Valeric acid
Synonyms:C5:0 [PubChem Synonyms]
Exact Mass:
102.0681 (neutral)    Calculate m/z:
Formula:C5H10O2
InChIKey:NQPDZGIKBAWPEJ-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Straight chain fatty acids [FA0101]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CCCCC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:7991
LIPID MAPS ID:LMFA01010005
CHEBI ID:17418
HMDB ID:HMDB0000892
KEGG ID:C00803
Chemspider ID:7701
METLIN ID:110
BMRB ID:bmse000345
NP-MRD ID(NMR):NP0000153
Plant Metabolite Hub(Pmhub):MS000006716

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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