metabolite

Showing entry for 1-methyluric acid

Identification

PhytoHub ID
PHUB002533
Name
1-methyluric acid
Systematic Name
1-methyluric acid
Synonyms
Not Available
CAS Number
708-79-2
Average Mass
182.139
Monoisotopic Mass
182.043990069
Chemical Formula
C6H6N4O3
IUPAC Name
1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI Key
QFDRTQONISXGJA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
SMILES
CN1C(=O)NC2=C(NC(=O)N2)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.23e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
-1.15
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
0
Polar Surface Area
90.53999999999999
Refractivity
50.5253
Polarizability
15.729495186973262
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.168799154143619
pKa (strongest acidic)
7.671819121930137
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
Cocoa purinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
TheophyllineN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
Coffee purinesN-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 - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-0900000000-f2e42cd67ce1106bed632012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-0900000000-9fd2304504c5787dc2552012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0a4i-9000000000-6069b457c0c038edb8df2012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0006-0900000000-f47eba015e7f8d9f21a72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-001i-0900000000-26da10b11bacabae0d002020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-001i-0900000000-dceee0216914a6ad03492020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, negativesplash10-001r-0900000000-cb9d81f2cc810b6a1bf62020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-0019-2900000000-79ddb513e243e4fd10542020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 10V, negativesplash10-001a-7900000000-aeb7c72625ab71bbfcb32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-000i-0900000000-72f91c756d76768ecc232020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-004i-9000000000-0ae8d2338f48c17984cd2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 12V, negativesplash10-001i-9400000000-943dd572fd686e87913d2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-03di-0109000000-cf0f38f1f9c792f0404d2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-03di-0309000000-9a8aaf68c144b67fbc6e2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-01q9-0905000000-d40f59a74d4b8cc4e1d62020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-001i-0901000000-265af2cad1ab697d32492020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-001i-0900000000-2b4e4dd83c0bad2269ae2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-001i-0900000000-c37839583f5e4e15cc462020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-001i-0900000000-6254efb7ddc081f6fd0c2020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-9fb7b528d968cab88bd32017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-1900000000-eb2d1569b5bdfeef979a2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9300000000-065aa3463c121bf313122017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-62dd716e79c8fa6f5ee02017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-3900000000-bf85a8ad5b7719f36aba2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-7db60439b29417bbbe0d2017-09-01View 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
CaffeineBlack teaTeas and herbal teas PublicationsShow
CaffeineBlackcurrantFruit, Berries PublicationsShow
CaffeineChocolateCocoa and cocoa products PublicationsShow
CaffeineCocoaCocoa and cocoa products PublicationsShow
Cocoa purinesCocoaCocoa and cocoa products PublicationsShow
CaffeineCocoa beanCocoa and cocoa products PublicationsShow
TheophyllineCocoa beanCocoa and cocoa products PublicationsShow
CaffeineCoffeeCoffee and coffee products PublicationsShow
CaffeineGreen teaTeas and herbal teas PublicationsShow
CaffeineGreen/roasted coffeeCoffee and coffee products PublicationsShow
Coffee purinesGreen/roasted coffeeCoffee and coffee products PublicationsShow
CaffeineGuaranaBeverages, Non-alcoholic PublicationsShow
TheophyllineGuaranaBeverages, Non-alcoholic PublicationsShow
CaffeineMateTeas and herbal teas PublicationsShow
TheophyllineMateTeas and herbal teas PublicationsShow
CaffeineMocha coffeeCoffee and coffee products PublicationsShow
CaffeineRoasted coffeeCoffee and coffee products PublicationsShow
TheophyllineRoasted coffeeCoffee and coffee products PublicationsShow
CaffeineSodaBeverages, Non-alcoholic PublicationsShow
CaffeineTeaTeas and herbal teas PublicationsShow
TheophyllineTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeine 1-methyluric acidhumanurinehost metabolismNot AvailableNot Available10-30%C6H6N4O3182.043990069 Detailed Intervention Studies Publications
Cocoa purines 1-methyluric acidhumanplasmahost metabolism5h-8h0.5-2µmol/LNot AvailableC6H6N4O3182.043990069 Publications
Theophylline 1-methyluric acidhumanurinehost metabolismNot AvailableNot Available10-30%C6H6N4O3182.043990069 Detailed Intervention Studies Publications
Coffee purines 1-methyluric acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC6H6N4O3182.043990069 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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