RefMet Compound Details

MW structure	37042 (View MW Metabolite Database details)
RefMet name	Betaine
Systematic name	2-(trimethylazaniumyl)acetate
SMILES	C[N+](C)(C)CC(=O)[O-]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	117.078979 (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	C5H11NO2	View other entries in RefMet with this formula
InChI	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey	KWIUHFFTVRNATP-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	247
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Betaine

Rxn ID	KEGG Reaction	Enzyme
R02565	Betaine aldehyde + NAD+ + H2O <=> Betaine + NADH + 2 H+	p-cumic alcohol:NAD+ oxidoreductase
R02821	Betaine + L-Homocysteine <=> N,N-Dimethylglycine + L-Methionine	Trimethylaminoacetate:L-homosysteine S-methyltransferase
R12787	Betaine + Co(I) corrinoid protein <=> N,N-Dimethylglycine + Methyl-Co(III) corrinoid protein	glycine betaine:[Co(I) glycine betaine-specific corrinoid protein] Co-methyltransferase
R13016	Betaine + NADH + H+ + Oxygen <=> N,N-Dimethylglycine + NAD+ + Formaldehyde + H2O	glycine betaine,NADH:oxygen oxidoreductase (demethylating)
R07244	S-Adenosyl-L-methionine + N,N-Dimethylglycine <=> S-Adenosyl-L-homocysteine + Betaine	S-adenosyl-L-methionine:N,N-dimethylglycine N-methyltransferase
R08211	Betaine aldehyde + Oxygen + H2O <=> Betaine + Hydrogen peroxide	betaine aldehyde:oxygen oxidoreductase
R02566	Betaine aldehyde + NADP+ + H2O <=> Betaine + NADPH + 2 H+	p-Cumic alcohol:NADP+ oxidoreductase

Table of KEGG human pathways containing Betaine

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	6
hsa00260	Glycine, serine and threonine metabolism	3
hsa00270	Cysteine and methionine metabolism	1