RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041307
RefMet name	Betaine aldehyde
Systematic name	trimethyl(2-oxoethyl)azanium
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37683 (Download molfile/View MW Metabolite Database details)
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
SMILES	C[N+](C)(C)CC=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Quaternary ammonium salts
Distribution of Betaine aldehyde 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 aldehyde
External Links
Pubchem CID	249
ChEBI ID	15710
KEGG ID	C00576
HMDB ID	HMDB0001252
Chemspider ID	244
MetaCyc ID	BETAINE_ALDEHYDE
EPA CompTox	DTXCID20147643
Spectral data for Betaine aldehyde 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 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