RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135900
RefMet name	Threonine
Systematic name	(2S,3R)-2-amino-3-hydroxybutanoic acid
Synonyms	PubChem Synonyms
Exact mass	119.058244 (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	C4H9NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37113 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKey	AYFVYJQAPQTCCC-GBXIJSLDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]([C@@H](C(=O)O)N)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 Threonine 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 Threonine
External Links
Pubchem CID	6288
ChEBI ID	16857
KEGG ID	C00188
HMDB ID	HMDB0000167
Chemspider ID	6051
MetaCyc ID	THR
EPA CompTox	DTXCID40210085
Spectral data for Threonine 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 Threonine

Rxn ID	KEGG Reaction	Enzyme
R00996	L-Threonine <=> 2-Oxobutanoate + Ammonia	L-threonine ammonia-lyase (2-oxobutanoate-forming)
R03663	ATP + L-Threonine + tRNA(Thr) <=> AMP + Diphosphate + L-Threonyl-tRNA(Thr)	L-Threonine:tRNA(Thr) ligase (AMP-forming)

Table of KEGG human pathways containing Threonine

Pathway ID	Human Pathway	# of reactions
hsa00260	Glycine, serine and threonine metabolism	1
hsa00290	Valine, leucine and isoleucine biosynthesis	1
hsa00970	Aminoacyl-tRNA biosynthesis	1
hsa01230	Biosynthesis of amino acids	1