RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135869
RefMet name	Betaine
Systematic name	2-(trimethylazaniumyl)acetate
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37042 (Download molfile/View MW Metabolite Database details)
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
SMILES	C[N+](C)(C)CC(=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Betaine 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 Betaine
External Links
Pubchem CID	247
ChEBI ID	17750
KEGG ID	C00719
HMDB ID	HMDB0000043
EPA CompTox	DTXCID20197007
Spectral data for Betaine standards
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 Betaine

Rxn ID	KEGG Reaction	Enzyme
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
R02821	Betaine + L-Homocysteine <=> N,N-Dimethylglycine + L-Methionine	Trimethylaminoacetate:L-homosysteine S-methyltransferase
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
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)

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