RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118067
RefMet name	Ethanol
Systematic name	ethanol
Synonyms	PubChem Synonyms
Exact mass	46.041865 (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	C2H6O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37078 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChIKey	LFQSCWFLJHTTHZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Primary alcohols
Sub Class	Primary alcohols
Distribution of Ethanol 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 Ethanol
External Links
Pubchem CID	702
ChEBI ID	16236
KEGG ID	C00469
HMDB ID	HMDB0000108
Chemspider ID	682
MetaCyc ID	ETOH
EPA CompTox	DTXCID30584
Spectral data for Ethanol 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 Ethanol

Rxn ID	KEGG Reaction	Enzyme
R00746	Ethanol + NADP+ <=> Acetaldehyde + NADPH + H+	Ethanol:NADP+ oxidoreductase
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 Ethanol

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	3
hsa00010	Glycolysis / Gluconeogenesis	2