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Showing metabocard for 7-Methyluric acid (BMDB0011107)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:12:55 UTC
Update Date2020-04-22 15:42:43 UTC
BMDB IDBMDB0011107
Secondary Accession Numbers
  • BMDB11107
Metabolite Identification
Common Name7-Methyluric acid
Description7-Methyluric acid, also known as 7-methyluric 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. 7-Methyluric acid is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 7-Methyluric acid exists in all living organisms, ranging from bacteria to humans. 7-Methyluric acid can be biosynthesized from 7-methylxanthine; which is catalyzed by the enzyme xanthine dehydrogenase/oxidase. In cattle, 7-methyluric acid is involved in the metabolic pathway called the caffeine metabolism pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-MethylateGenerator
7-Methylic acidGenerator
Chemical FormulaC6H6N4O3
Average Molecular Weight182.1368
Monoisotopic Molecular Weight182.043990078
IUPAC Name7-methyl-7H-purine-2,6,8-triol
Traditional Name7-methyluric acid
CAS Registry Number612-37-3
SMILES
CN1C(=O)NC2=C1C(=O)NC(=O)N2
InChI Identifier
InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)
InChI KeyYHNNPKUFPWLTOP-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
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1ALOGPS
logP0.93ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.29 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.78 m³·mol⁻¹ChemAxon
Polarizability16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ei-1900000000-48944d897b1adbf7ce06View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-f57c47ccec2c2b69b071View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0296-4900000000-ebbc7335634b0e97bcf5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-8bd5030d7bf459ee04caView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0006-9500000000-2c6fa1ec58fe83426c56View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-001i-0900000000-d047affd76adf79850f1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-001i-0900000000-586897d99a4bf96f59e9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-001i-0900000000-76edc65ffad189950defView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-001i-0900000000-98bd5bea3d7112e121f7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-015c-0900000000-9bc9bace27b6ee9a6492View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-014i-3900000000-0f68eaedf01ce0b10f9eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-014i-9600000000-44337706f27a0c5257a0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-014i-9100000000-5daafdc771ce214d9f0cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-014i-9000000000-d2d2560858af2ff10256View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-014i-9000000000-af480b14991f0c34f8c9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-014l-0900000000-7ad68dcc2845f0521934View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-014i-9000000000-f647da344adbdf7bfb1bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-03di-0900000000-31bc5353954a5354da02View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-000i-0900000000-e15d4534ccde7995ef2cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-03di-0900000000-8cd35e2b2191f4fb94a1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0006-1900000000-0ea800756f4ab5ea3d25View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0006-4900000000-eb83967fc3d3b0d6d8f7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-014l-9600000000-f093dd738be634d15c18View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-014i-9200000000-4325df2e79ca823ab375View in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-03di-3900000000-d886e409484c63f57cdfView in MoNA
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-014i-9000000000-00768f9b511deaef6344View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011107
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027890
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16355
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69160
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available