RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152031
RefMet name	Isobutyric acid
Systematic name	2-methyl-propanoic 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	141 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKey	KQNPFQTWMSNSAP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Branched FA
Distribution of Isobutyric 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 Isobutyric acid
External Links
Pubchem CID	6590
LIPID MAPS	LMFA01020071
ChEBI ID	16135
KEGG ID	C02632
HMDB ID	HMDB0001873
Chemspider ID	6341
Spectral data for Isobutyric 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)