RefMet Compound Details

RefMet ID	RM0153572
MW structure	24 (View MW Metabolite Database details)
RefMet name	Acetic acid
Alternative name	FA 2:0
Systematic name	ethanoic acid
SMILES	CC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Saturated FA
Pubchem CID	176
ChEBI ID	15366
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