RefMet Compound Details

MW structure	37168 (View MW Metabolite Database details)
RefMet name	Thymine
Systematic name	5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES	Cc1c[nH]c(=O)[nH]c1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Other pyrimidines
Pubchem CID	1135
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
R01570	Thymidine + Orthophosphate <=> Thymine + 2-Deoxy-D-ribose 1-phosphate	thymidine:phosphate deoxy-alpha-D-ribosyltransferase
R01415	(R)-5,6-Dihydrothymine + NADP+ <=> Thymine + NADPH + H+	5,6-Dihydrothymine:NADP+ oxidoreductase
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