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Showing metabocard for 1,7-Dimethyluric acid (BMDB0011103)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:12:51 UTC
Update Date2020-05-11 20:25:32 UTC
BMDB IDBMDB0011103
Secondary Accession Numbers
  • BMDB11103
Metabolite Identification
Common Name1,7-Dimethyluric acid
Description1,7-Dimethyluric acid, also known as 1,7-dimethyluric acid, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. 1,7-Dimethyluric acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,7-Dimethyluric acid exists in all living organisms, ranging from bacteria to humans. 1,7-Dimethyluric acid can be biosynthesized from paraxanthine through its interaction with the enzymes cytochrome P450 1A2 and cytochrome P450 2A6. In cattle, 1,7-dimethyluric acid is involved in the metabolic pathway called the caffeine metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,7-DimethylateGenerator
1,7-Dimethylic acidGenerator
1,7-DimethylurateHMDB
7,9-Dihydro-1,7-dimethyl-1H-purine-2,6,8(3H)-trioneHMDB
1,7-Dimethyluric acidHMDB
Chemical FormulaC7H8N4O3
Average Molecular Weight196.1634
Monoisotopic Molecular Weight196.059640142
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number33868-03-0
SMILESNot Available
InChI Identifier
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
InChI KeyNOFNCLGCUJJPKU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Xanthine
  • 6-oxopurine
  • Purinone
  • Alkaloid or derivatives
  • Pyrimidone
  • Hydroxypyrimidine
  • N-substituted imidazole
  • Pyrimidine
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011103
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027886
KNApSAcK IDNot Available
Chemspider ID82720
KEGG Compound IDC16356
BioCyc IDCPD-12483
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91611
PDB IDNot Available
ChEBI ID68449
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available