RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153498
RefMet name	Propionic acid
Alternative name	FA 3:0
Systematic name	propanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 3:0	View other entries in RefMet with this sum composition
Exact mass	74.036780 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C3H6O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	25 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
InChIKey	XBDQKXXYIPTUBI-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Saturated FA
Distribution of Propionic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Propionic acid
External Links
Pubchem CID	1032
LIPID MAPS	LMFA01010003
ChEBI ID	30768
KEGG ID	C00163
HMDB ID	HMDB0000237
Chemspider ID	1005
MetaCyc ID	PROPIONATE
EPA CompTox	DTXCID505961
Spectral data for Propionic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Propionic acid

Rxn ID	KEGG Reaction	Enzyme
R00920	ATP + Propanoate + CoA <=> ADP + Orthophosphate + Propanoyl-CoA	propanoate:CoA ligase (ADP-forming)
R00925	ATP + Propanoate + CoA <=> AMP + Diphosphate + Propanoyl-CoA	Propanoate:CoA ligase (AMP-forming)
R00928	Acetyl-CoA + Propanoate <=> Acetate + Propanoyl-CoA	Acetyl-CoA:propanoate CoA-transferase
R01354	ATP + Propanoate <=> Diphosphate + Propionyladenylate	ATP:propanoate adenylyltransferase

Table of KEGG human pathways containing Propionic acid

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	3
hsa00640	Propanoate metabolism	1