metabolite

Showing entry for 3-Methyluric acid

Identification

PhytoHub ID
PHUB002539
Name
3-Methyluric acid
Systematic Name
3-Methyluric acid
Synonyms
  • 3-Methyl-2,6,8-trioxopurine
  • 3-Methyl-7,9-dihydro-3H-purine-2,6,8-trione
  • 3-Methylate
  • 3-Methylic acid
  • 3-Methylurate
  • 4,9-dihydro-3-Methyl-1H-purine-2,6,8(3H)-trione
CAS Number
605-99-2
Average Mass
182.139
Monoisotopic Mass
182.043990069
Chemical Formula
C6H6N4O3
IUPAC Name
3-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI Key
ODCYDGXXCHTFIR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)
SMILES
CN1C2=C(NC(=O)N2)C(=O)NC1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.79e+00 g/l
LogS (ALOGPS)
-1.68
LogP (ALOGPS)
-1.04
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
0
Polar Surface Area
90.54
Refractivity
50.5253
Polarizability
15.61709112473134
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.27719813085581
pKa (strongest acidic)
7.662614418431495
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
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

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-7bce57917a5f609da3ba2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0006-9800000000-279d680e2ffcb04ad7e02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0006-9100000000-3bf2f0fa51aa58bcedae2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-c658507237f6f9aa6a6d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-833bbd5ce51f926796182021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-ff93732db21ada6d10792021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9200000000-48d667ee9b881e1f49cd2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-001i-0900000000-4f69861b810b8c8e29322021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-a68b56cfc61693cc09d32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-70450e20782b787888042016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0le9-9400000000-9a16030e87688510dd072016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-064ba09247119134215d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-2900000000-440959c7239da4a5e5cc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-b3af7b9a39ec8e73e1c52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-fa33d1f90dc5e1d6cf642021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-1be9499dfc9068f23ee72021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0rki-9100000000-ab442babdbe0af347c272021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-edc51048cb5eee9df5e12021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-c78227a2eb31d6e894492021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-dceeb3684f917d3b370e2021-09-23View 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
CaffeineBlack teaTeas and herbal teas PublicationsShow
CaffeineBlackcurrantFruit, Berries PublicationsShow
CaffeineChocolateCocoa and cocoa products PublicationsShow
CaffeineCocoaCocoa and cocoa products PublicationsShow
CaffeineCocoa beanCocoa and cocoa products PublicationsShow
CaffeineCoffeeCoffee and coffee products PublicationsShow
CaffeineGreen teaTeas and herbal teas PublicationsShow
CaffeineGreen/roasted coffeeCoffee and coffee products PublicationsShow
CaffeineGuaranaBeverages, Non-alcoholic PublicationsShow
CaffeineMateTeas and herbal teas PublicationsShow
CaffeineMocha coffeeCoffee and coffee products PublicationsShow
CaffeineRoasted coffeeCoffee and coffee products PublicationsShow
CaffeineSodaBeverages, Non-alcoholic PublicationsShow
CaffeineTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeine 3-Methyluric acidhumanurinehost metabolismNot AvailableNot Available1-5%C6H6N4O3182.043990069 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Caffeine 3-Methyluric acidAgeEffect, clusters Publications
Caffeine 3-Methyluric acidSmokingNo effect Publications
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