metabolite

Showing entry for 7-methyluric acid

Identification

PhytoHub ID
PHUB002538
Name
7-methyluric acid
Systematic Name
7-methyluricacid
Synonyms
  • 7-Methylate
  • 7-Methylic acid
CAS Number
Not Available
Average Mass
182.139
Monoisotopic Mass
182.043990069
Chemical Formula
C6H6N4O3
IUPAC Name
Not Available
InChI Key
YHNNPKUFPWLTOP-UHFFFAOYSA-N
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)
SMILES
CN1C(=O)NC2=C1C(=O)NC(=O)N2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.71e+00 g/l
LogS (ALOGPS)
-1.69
LogP (ALOGPS)
-1.03
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Alkaloid metabolites
Sub-class
Purines and pyrimidines (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
CaffeineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
Cocoa purinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
TheobromineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-001i-0900000000-d047affd76adf79850f12020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-001i-0900000000-586897d99a4bf96f59e92020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-001i-0900000000-76edc65ffad189950def2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-001i-0900000000-98bd5bea3d7112e121f72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-015c-0900000000-9bc9bace27b6ee9a64922020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-014i-3900000000-0f68eaedf01ce0b10f9e2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-014i-9600000000-44337706f27a0c5257a02020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-014i-9100000000-5daafdc771ce214d9f0c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-014i-9000000000-d2d2560858af2ff102562020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-014i-9000000000-af480b14991f0c34f8c92020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-014l-0900000000-7ad68dcc2845f05219342020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-014i-9000000000-f647da344adbdf7bfb1b2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-03di-0900000000-31bc5353954a5354da022020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-000i-0900000000-e15d4534ccde7995ef2c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-03di-0900000000-8cd35e2b2191f4fb94a12020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0006-1900000000-0ea800756f4ab5ea3d252020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0006-4900000000-eb83967fc3d3b0d6d8f72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-014l-9600000000-f093dd738be634d15c182020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-014i-9200000000-4325df2e79ca823ab3752020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-dc350a0d473282f926d82017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003u-1900000000-a13ac64bd9ab51761cdd2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9400000000-81688eb86cc318dfd7bb2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-cf50c6b34fdb182cc93c2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-1900000000-42d1e6a7e4e45ebdf17f2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-7a39d0c29427d4f8cf7f2017-09-01View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
CaffeineArabica coffeeCoffee and coffee products PublicationsShow
TheobromineArabica coffeeCoffee and coffee products PublicationsShow
CaffeineBlack teaTeas and herbal teas PublicationsShow
CaffeineBlackcurrantFruit, Berries PublicationsShow
CaffeineChocolateCocoa and cocoa products PublicationsShow
TheobromineChocolateCocoa and cocoa products PublicationsShow
CaffeineCocoaCocoa and cocoa products PublicationsShow
Cocoa purinesCocoaCocoa and cocoa products PublicationsShow
TheobromineCocoaCocoa and cocoa products PublicationsShow
CaffeineCocoa beanCocoa and cocoa products PublicationsShow
TheobromineCocoa beanCocoa and cocoa products PublicationsShow
CaffeineCoffeeCoffee and coffee products PublicationsShow
CaffeineGreen teaTeas and herbal teas PublicationsShow
CaffeineGreen/roasted coffeeCoffee and coffee products PublicationsShow
TheobromineGreen/roasted coffeeCoffee and coffee products PublicationsShow
CaffeineGuaranaBeverages, Non-alcoholic PublicationsShow
TheobromineGuaranaBeverages, Non-alcoholic PublicationsShow
CaffeineMateTeas and herbal teas PublicationsShow
TheobromineMateTeas and herbal teas PublicationsShow
CaffeineMocha coffeeCoffee and coffee products PublicationsShow
CaffeineRoasted coffeeCoffee and coffee products PublicationsShow
TheobromineRoasted coffeeCoffee and coffee products PublicationsShow
CaffeineSodaBeverages, Non-alcoholic PublicationsShow
CaffeineTeaTeas and herbal teas PublicationsShow
TheobromineTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeine 7-methyluric acidhumanurinehost metabolismNot AvailableNot Available5-10%C6H6N4O3182.043990069 Detailed Intervention Studies Publications
Theobromine 7-methyluric acidhumanurinehost metabolismNot AvailableNot Available5-10%C6H6N4O3182.043990069 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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