Metabolomics Structure Database

 
MW REGNO: 25
Common Name:Propionic acid
Systematic Name:propanoic acid
RefMet Name:Propionic acid
Synonyms:Pseudoacetic acid; propionate; Methylacetic acid; Ethanecarboxylic acid; Ethylformic acid; C3:0 [PubChem Synonyms]
Exact Mass:
74.0368 (neutral)    Calculate m/z:
Formula:C3H6O2
InChIKey:XBDQKXXYIPTUBI-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:CCC(O)=O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:1032
LIPID MAPS ID:LMFA01010003
CHEBI ID:30768
HMDB ID:HMDB0000237
KEGG ID:C00163
Chemspider ID:1005
METLIN ID:3215
BMRB ID:bmse000179
MetaCyc ID:PROPIONATE
NP-MRD ID(NMR):NP0000898
EPA CompTox DB:DTXCID505961

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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