RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0040235
RefMet name	Thymine
Systematic name	5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
Synonyms	PubChem Synonyms
Exact mass	126.042928 (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	C5H6N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37168 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey	RWQNBRDOKXIBIV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c[nH]c(=O)[nH]c1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Other pyrimidines
Distribution of Thymine 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 Thymine
External Links
Pubchem CID	1135
ChEBI ID	17821
KEGG ID	C00178
HMDB ID	HMDB0000262
Chemspider ID	1103
MetaCyc ID	THYMINE
EPA CompTox	DTXCID50210536
Spectral data for Thymine standards
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 Thymine

Rxn ID	KEGG Reaction	Enzyme
R01415	(R)-5,6-Dihydrothymine + NADP+ <=> Thymine + NADPH + H+	5,6-Dihydrothymine:NADP+ oxidoreductase
R01570	Thymidine + Orthophosphate <=> Thymine + 2-Deoxy-D-ribose 1-phosphate	thymidine:phosphate deoxy-alpha-D-ribosyltransferase
R02806	Thymidine + Base <=> Deoxynucleoside + Thymine	Nucleoside:purine(pyrimidine) deoxy-D-ribosyltransferase
R11026	(R)-5,6-Dihydrothymine + NAD+ <=> Thymine + NADH + H+	(R)-5,6-dihydrothymine:NAD+ oxidoreductase

Table of KEGG human pathways containing Thymine

Pathway ID	Human Pathway	# of reactions
hsa00240	Pyrimidine metabolism	2
hsa01100	Metabolic pathways	1