metabolite

Showing entry for 1,3,7-Trimethyluric acid

Identification

PhytoHub ID
PHUB002336
Name
1,3,7-Trimethyluric acid
Systematic Name
1,3,7-trimethyl-9H-purine-2,6,8-trione
Synonyms
  • 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
  • 1,3,7-trimethylate
  • 8-oxy-caffeine
CAS Number
5415-44-1
Average Mass
210.193
Monoisotopic Mass
210.075290198
Chemical Formula
C8H10N4O3
IUPAC Name
1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI Key
BYXCFUMGEBZDDI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
SMILES
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.83e+01 g/l
LogS (ALOGPS)
-0.87
LogP (ALOGPS)
-0.49
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
72.96000000000001
Refractivity
60.3187
Polarizability
19.8111246280317
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.670348659606715
pKa (strongest acidic)
8.463980111537293
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Imidazopyrimidines
Super-class
Organoheterocyclic compounds
Sub-class
Purines and purine derivatives
Direct Parent Name
Xanthines
Alternative Parent Names
["6-oxopurines", "Alkaloids and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactams", "N-substituted imidazoles", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones", "Ureas", "Vinylogous amides"]
External Descriptor Annotations
["Purine alkaloids", "a small molecule", "oxopurine"]
Substituent Names
["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Lactam", "N-substituted imidazole", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Purinone", "Pyrimidine", "Pyrimidone", "Urea", "Vinylogous amide", "Xanthine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadN/A10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadN/A25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadN/A40VView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQnegativeVView Spectrum
LC-MS/MSLinear Ion Trapinstrument=Thermo Finnigan LTQpositiveVView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive20VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive30VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative20VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative40VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative40VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative20VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative30VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative10VView Spectrum
LC-MS/MSNot AvailableNot AvailableNegative35VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive40VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive10VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive20VView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView 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 1,3,7-Trimethyluric acidhumanblood, urinehost metabolismNot AvailableNot Available1-5%C8H10N4O3210.075290198 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Caffeine 1,3,7-Trimethyluric acidSmokingNo effect Publications
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