RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028739
RefMet name	Choline
Systematic name	(2-hydroxyethyl)trimethylazanium
Synonyms	PubChem Synonyms
Exact mass	104.107539 (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	C5H14NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37073 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKey	OEYIOHPDSNJKLS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)CCO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Cholines
Sub Class	Cholines
Distribution of Choline 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 Choline
External Links
Pubchem CID	305
ChEBI ID	15354
KEGG ID	C00114
HMDB ID	HMDB0000097
Chemspider ID	299
MetaCyc ID	CHOLINE
Spectral data for Choline 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 Choline

Rxn ID	KEGG Reaction	Enzyme
R01021	ATP + Choline <=> ADP + Choline phosphate	ATP:choline phosphotransferase
R01022	Choline + Oxygen <=> Betaine aldehyde + Hydrogen peroxide	choline:oxygen 1-oxidoreductase
R01023	Acetyl-CoA + Choline <=> CoA + Acetylcholine	Acetyl-CoA:choline O-acetyltransferase
R01025	Choline + Acceptor <=> Betaine aldehyde + Reduced acceptor	choline:acceptor 1-oxidoreductase
R01026	Acetylcholine + H2O <=> Choline + Acetate	Acetylcholine aectylhydrolase
R06871	Choline phosphate + H2O <=> Choline + Orthophosphate	Phosphocholine phosphohydrolase
R07409	Choline + Oxygen + 2 Reduced ferredoxin + 2 H+ <=> Betaine aldehyde + 2 H2O + 2 Oxidized ferredoxin	choline,reduced-ferredoxin: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 Choline

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	5
hsa01100	Metabolic pathways	4
hsa00260	Glycine, serine and threonine metabolism	1