Record Information
Version1.0
Creation date2011-09-21 01:31:30 UTC
Update date2020-09-17 15:41:41 UTC
Primary IDFDB027890
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Methyluric acid
Description7-Methyluric acid, also known as 7-methylate, 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 the minor urinary metabolites of caffeine. 7-Methyluric acid is 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 through its interaction with the enzyme xanthine dehydrogenase/oxidase. In humans, 7-methyluric acid is involved in caffeine metabolism.
CAS Number612-37-3
Structure
Thumb
Synonyms
SynonymSource
7-MethylateGenerator
7-Methylic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility3.71 g/LALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H6N4O3
IUPAC name7-methyl-7H-purine-2,6,8-triol
InChI IdentifierInChI=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
Isomeric SMILESCN1C(=O)NC2=C1C(=O)NC(=O)N2
Average Molecular Weight182.1368
Monoisotopic Molecular Weight182.043990078
Classification
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
Disposition

Biological location:

Source:

Foods
  • Cocoa and cocoa products
  • Beverages:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateSolid
    Physical DescriptionNot Available
    Mass CompositionNot Available
    Melting PointNot Available
    Boiling PointNot Available
    Experimental Water SolubilityNot Available
    Experimental logPNot Available
    Experimental pKaNot Available
    Isoelectric pointNot Available
    ChargeNot Available
    Optical RotationNot Available
    Spectroscopic UV DataNot Available
    DensityNot Available
    Refractive IndexNot Available
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MS7-Methyluric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03ei-1900000000-48944d897b1adbf7ce06Spectrum
    Predicted GC-MS7-Methyluric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-001i-0900000000-d047affd76adf79850f1Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-001i-0900000000-586897d99a4bf96f59e9Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-001i-0900000000-76edc65ffad189950defSpectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-001i-0900000000-98bd5bea3d7112e121f7Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-015c-0900000000-9bc9bace27b6ee9a6492Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-014i-3900000000-0f68eaedf01ce0b10f9eSpectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-014i-9600000000-44337706f27a0c5257a0Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-014i-9100000000-5daafdc771ce214d9f0cSpectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-014i-9000000000-d2d2560858af2ff10256Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-014i-9000000000-af480b14991f0c34f8c9Spectrum
    MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-014l-0900000000-7ad68dcc2845f0521934Spectrum
    MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-014i-9000000000-f647da344adbdf7bfb1bSpectrum
    MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-03di-0900000000-31bc5353954a5354da02Spectrum
    MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-000i-0900000000-e15d4534ccde7995ef2cSpectrum
    MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-03di-0900000000-8cd35e2b2191f4fb94a1Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0006-1900000000-0ea800756f4ab5ea3d25Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0006-4900000000-eb83967fc3d3b0d6d8f7Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-014l-9600000000-f093dd738be634d15c18Spectrum
    MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-014i-9200000000-4325df2e79ca823ab375Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-dc350a0d473282f926d8Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003u-1900000000-a13ac64bd9ab51761cddSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9400000000-81688eb86cc318dfd7bbSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-cf50c6b34fdb182cc93cSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-1900000000-42d1e6a7e4e45ebdf17fSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-7a39d0c29427d4f8cf7fSpectrum
    NMRNot Available
    ChemSpider ID62375
    ChEMBL IDCHEMBL34869
    KEGG Compound IDC16355
    Pubchem Compound ID69160
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer IDNot Available
    DrugBank IDNot Available
    HMDB IDHMDB11107
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    HET IDNot Available
    Food Biomarker OntologyNot Available
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    FoodReference
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    Pathways
    NameSMPDB LinkKEGG Link
    Caffeine MetabolismSMP00028 map00232
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference