RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153572
RefMet name	Acetic acid
Alternative name	FA 2:0
Systematic name	ethanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 2:0	View other entries in RefMet with this sum composition
Exact mass	60.021130 (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	C2H4O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	24 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKey	QTBSBXVTEAMEQO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=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 Acetic 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 Acetic acid
External Links
Pubchem CID	176
LIPID MAPS	LMFA01010002
ChEBI ID	15366
KEGG ID	C00033
HMDB ID	HMDB0000042
Chemspider ID	171
MetaCyc ID	ACET
EPA CompTox	DTXCID304394
Spectral data for Acetic 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 Acetic acid

Rxn ID	KEGG Reaction	Enzyme
R00227	Acetyl-CoA + H2O <=> CoA + Acetate	Acetyl-CoA hydrolase
R00229	ATP + Acetate + CoA <=> ADP + Acetyl-CoA + Orthophosphate	acetate:CoA ligase (ADP-forming)
R00235	ATP + Acetate + CoA <=> AMP + Diphosphate + Acetyl-CoA	Acetate:CoA ligase (AMP-forming)
R00315	ATP + Acetate <=> ADP + Acetyl phosphate	ATP:acetate phosphotransferase
R00316	ATP + Acetate <=> Diphosphate + Acetyl adenylate	ATP:acetate adenylyltransferase
R00317	Acetyl phosphate + H2O <=> Acetate + Orthophosphate	Acetyl phosphate phosphohydrolase
R00320	Diphosphate + Acetate <=> Orthophosphate + Acetyl phosphate	diphosphate:acetate phosphotransferase
R00710	Acetaldehyde + NAD+ + H2O <=> Acetate + NADH + H+	Acetaldehyde:NAD+ oxidoreductase
R00711	Acetaldehyde + NADP+ + H2O <=> Acetate + NADPH + H+	Acetaldehyde:NADP+ oxidoreductase
R00928	Acetyl-CoA + Propanoate <=> Acetate + Propanoyl-CoA	Acetyl-CoA:propanoate CoA-transferase
R10343	Succinyl-CoA + Acetate <=> Acetyl-CoA + Succinate	succinyl-CoA:acetate CoA-transferase

Table of KEGG human pathways containing Acetic acid

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	5
hsa00620	Pyruvate metabolism	4
hsa00010	Glycolysis / Gluconeogenesis	3
hsa01200	Carbon metabolism	2
hsa00630	Glyoxylate and dicarboxylate metabolism	1