RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041316
RefMet name	Acetaldehyde
Systematic name	acetaldehyde
Synonyms	PubChem Synonyms
Exact mass	44.026215 (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	C2H4O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37534 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H4O/c1-2-3/h2H,1H3
InChIKey	IKHGUXGNUITLKF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Short-chain aldehydes
Distribution of Acetaldehyde 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 Acetaldehyde
External Links
Pubchem CID	177
ChEBI ID	15343
KEGG ID	C00084
HMDB ID	HMDB0000990
Chemspider ID	172
MetaCyc ID	ACETALD
EPA CompTox	DTXCID202
Spectral data for Acetaldehyde standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR 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 Acetaldehyde

Rxn ID	KEGG Reaction	Enzyme
R00710	Acetaldehyde + NAD+ + H2O <=> Acetate + NADH + H+	Acetaldehyde:NAD+ oxidoreductase
R00711	Acetaldehyde + NADP+ + H2O <=> Acetate + NADPH + H+	Acetaldehyde:NADP+ oxidoreductase
R00746	Ethanol + NADP+ <=> Acetaldehyde + NADPH + H+	Ethanol:NADP+ oxidoreductase
R00748	Ethanolamine phosphate + H2O <=> Acetaldehyde + Ammonia + Orthophosphate	ethanolamine-phosphate phosphate-lyase (deaminating
R00754	Ethanol + NAD+ <=> Acetaldehyde + NADH + H+	ethanol:NAD+ oxidoreductase
R05198	Ethanol + 2 Ferricytochrome c <=> 2 Ferrocytochrome c + Acetaldehyde + 2 H+	ethanol:cytochrome c oxidoreductase
R09127	Ethanol + 2 Ferricytochrome cL <=> Acetaldehyde + 2 Ferrocytochrome cL + 2 H+	ethanol:cytochrome c oxidoreductase
R09479	Ethanol + Ubiquinone <=> Acetaldehyde + Ubiquinol	ethanol:quinone oxidoreductase

Table of KEGG human pathways containing Acetaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00010	Glycolysis / Gluconeogenesis	4
hsa01100	Metabolic pathways	3
hsa00564	Glycerophospholipid metabolism	1
hsa00620	Pyruvate metabolism	1