Metabolomics Structure Database

 
MW REGNO: 1530
Common Name:Levulinic acid
Systematic Name:4-oxo-pentanoic acid
RefMet Name:Levulinic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
116.0473 (neutral)    Calculate m/z:
Formula:C5H8O3
InChIKey:JOOXCMJARBKPKM-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Oxo fatty acids [FA0106]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(=O)CCC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:11579
LIPID MAPS ID:LMFA01060006
CHEBI ID:45630
HMDB ID:HMDB0000720
Chemspider ID:11091
METLIN ID:2195
NP-MRD ID(NMR):NP0001141

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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