RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153517
RefMet name	Butyric acid
Alternative name	FA 4:0
Systematic name	Butanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 4:0	View other entries in RefMet with this sum composition
Exact mass	88.052430 (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	C4H8O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	26 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey	FERIUCNNQQJTOY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCC(=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 Butyric acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Butyric acid
External Links
Pubchem CID	264
LIPID MAPS	LMFA01010004
ChEBI ID	30772
KEGG ID	C00246
HMDB ID	HMDB0000039
Chemspider ID	259
MetaCyc ID	BUTYRIC_ACID
Spectral data for Butyric acid standards
BMRB 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 Butyric acid

Rxn ID	KEGG Reaction	Enzyme
R01176	ATP + Butanoic acid + CoA <=> AMP + Diphosphate + Butanoyl-CoA	Butanoate:CoA ligase (AMP-forming)
R01179	Butanoyl-CoA + Acetate <=> Butanoic acid + Acetyl-CoA	butanoyl-CoA:acetate CoA-transferase

Table of KEGG human pathways containing Butyric acid

Pathway ID	Human Pathway	# of reactions
hsa00650	Butanoate metabolism	1
hsa01100	Metabolic pathways	1