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Bovine Rumen Metabolome Database



Showing metabocard for Thymine (RMDB00262)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-08-11 16:44:29
Accession Number RMDB00262
Common Name Thymine
Description One of the pyrimidine bases of living matter. Derivation: Hydrolysis of deoxyribonucleic acid, from methylcyanoacetylurea by catalytic reduction. Use: Biochemical research. (Hawley's Condensed Chemical Dictionary) Thymine is a pyrimidine nucleobase. As the name implies, thymine may be derived by methylation of uracil at the 5th carbon. Thymine is found in the nucleic acid DNA. In RNA thymine is replaced with uracil in most cases. In DNA, thymine binds to adenine via two hydrogen bonds to assist in stabilizing the nucleic acid structures.
Synonyms
  1. 2,4-Dihydroxy-5-methylpyrimidine
  2. 4-Hydroxy-5-methylpyrimidin-2(1H)-one
  3. 5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
  4. 5-Methyl-2,4(1H,3H)-pyrimidinedione
  5. 5-Methyl-2,4-dihydroxypyrimidine
  6. 5-Methylpyrimidine-2,4-dione
  7. 5-Methyluracil
  8. Thymine
Chemical IUPAC Name 5-methyl-2,4(1H,3H)-pyrimidinedione
Chemical Formula C5H6N2O2
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Nucleosides and Nucleoside conjugates
Class
  • Pyrimidines and Derivatives
Sub Class
  • Methyl pyrimidines
Family
  • Mammalian_Metabolite
Species
  • oxo(het)arene; aromatic compound; heterocyclic compound
Biofunction
  • Component of Purine metabolism; Component of Pyrimidine metabolism
Application
Source
  • Endogenous
Average Molecular Weight 126.113
Monoisotopic Molecular Weight 126.042931
Isomeric SMILES CC1=CNC(=O)NC1=O
Canonical SMILES CC1=CNC(=O)NC1=O
KEGG Compound ID C00178 Link Image
BioCyc ID THYMINE Link Image
BiGG ID 34151 Link Image
Wikipedia Link Thymine Link Image
METLIN ID 290 Link Image
PubChem Compound 1135 Link Image
PubChem Substance 8150994 Link Image
ChEBI ID 17821 Link Image
CAS Registry Number 65-71-4
InChI Identifier InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Synthesis Reference Zhang, Shi-Ying; Wu, Da-Jun; Zhang, Yan-Ping. Synthesis of thymine. Zhongguo Yiyao Gongye Zazhi (1999), 30(7), 325.
Melting Point (Experimental) 320 oC
Experimental Water Solubility 3.82 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 8 mg/mL [HMP experimental] Source: PhysProp
Predicted Water Solubility 10.8 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity -0.62 [HANSCH,C ET AL. (1995)] Source: PhysProp
Predicted LogP/Hydrophobicity -0.99 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
2D Structure
3D Structure
Experimental PDB ID 1IQU Link Image
Experimental PDB File Show
Experimental PDB Structure
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
Show Peaklist
Predicted 13C NMR Spectrum Show Image
Show Peaklist
Mass Spectrum
Low Energy
Download File
Show Experimental Conditions Link Image
Medium Energy
Download File
Show Experimental Conditions Link Image
High Energy
Download File
Show Experimental Conditions Link Image
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm (Predicted from LogP)
  • Extracellular
Biofluid Location
  • Rumen
Tissue Location
Concentrations (Normal)
Biofluid Rumen
Value 39.78 +/- 23 uM
Age 4-5 years old
Sex Female (lactating)
Condition Normal (0% barley grain in dry matter (DM) basis)
Breed Holstein-Friesian
Experimental Condition Rumen fluid for the analysis was collected 15-20 minutes before the morning feeding on days 12 and 21 of each experimental period. Cows were fed once daily at 0800.
Comments Not Available
References
  • The rumen metabolome (in preparation)
Concentrations (Abnormal)
Biofluid Rumen
Value 27+/- 12 uM
Age 4-5 years old
Sex Female (lactating)
Condition 15% barley grain in dry matter (DM) basis
Breed Holstein-Friesian
Experimental Condition Rumen fluid for the analysis was collected 15-20 minutes before the morning feeding on days 12 and 21 of each experimental period. Cows were fed once daily at 0800.
Comments Not Available
References
  • The rumen metabolome (in preparation)
Biofluid Rumen
Value 30 +/- 14 uM
Age 4-5 years old
Sex Female (lactating)
Condition 30% barley grain in dry matter (DM) basis
Breed Holstein-Friesian
Experimental Condition Rumen fluid for the analysis was collected 15-20 minutes before the morning feeding on days 12 and 21 of each experimental period. Cows were fed once daily at 0800.
Comments Not Available
References
  • The rumen metabolome (in preparation)
Biofluid Rumen
Value 35 +/- 30 uM
Age 4-5 years old
Sex Female (lactating)
Condition 45% barley grain in dry matter (DM) basis
Breed Holstein-Friesian
Experimental Condition Rumen fluid for the analysis was collected 15-20 minutes before the morning feeding on days 12 and 21 of each experimental period. Cows were fed once daily at 0800.
Comments Not Available
References
  • The rumen metabolome (in preparation)
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References
  1. Wikipedia Link Image