RefMet Compound Details

RefMet ID	RM0041307
MW structure	37683 (View MW Metabolite Database details)
RefMet name	Betaine aldehyde
Systematic name	trimethyl(2-oxoethyl)azanium
SMILES	C[N+](C)(C)CC=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	102.091889 (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	C5H12NO	View other entries in RefMet with this formula
InChI	InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChIKey	SXKNCCSPZDCRFD-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Quaternary ammonium salts
Pubchem CID	249
ChEBI ID	15710
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Betaine aldehyde

Rxn ID	KEGG Reaction	Enzyme
R01022	Choline + Oxygen <=> Betaine aldehyde + Hydrogen peroxide	choline:oxygen 1-oxidoreductase
R01025	Choline + Acceptor <=> Betaine aldehyde + Reduced acceptor	choline:acceptor 1-oxidoreductase
R02565	Betaine aldehyde + NAD+ + H2O <=> Betaine + NADH + 2 H+	p-cumic alcohol:NAD+ oxidoreductase
R02566	Betaine aldehyde + NADP+ + H2O <=> Betaine + NADPH + 2 H+	p-Cumic alcohol:NADP+ oxidoreductase
R07409	Choline + Oxygen + 2 Reduced ferredoxin + 2 H+ <=> Betaine aldehyde + 2 H2O + 2 Oxidized ferredoxin	choline,reduced-ferredoxin:oxygen oxidoreductase
R08211	Betaine aldehyde + Oxygen + H2O <=> Betaine + Hydrogen peroxide	betaine aldehyde:oxygen oxidoreductase
R08557	Choline + NAD+ <=> Betaine aldehyde + NADH + H+	Choline + NAD+ <=> Betaine aldehyde + NADH + H+
R08558	Choline + NADP+ <=> Betaine aldehyde + NADPH + H+	Choline + NADP+ <=> Betaine aldehyde + NADPH + H+

Table of KEGG human pathways containing Betaine aldehyde

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	7
hsa00260	Glycine, serine and threonine metabolism	3