metabolite

Showing entry for 1,7-dimethyluricacid

Identification

PhytoHub ID
PHUB002534
Name
1,7-dimethyluricacid
Systematic Name
1,7-dimethyluricacid
Synonyms
Not Available
CAS Number
33868-03-0
Average Mass
196.166
Monoisotopic Mass
196.059640134
Chemical Formula
C7H8N4O3
IUPAC Name
1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI Key
NOFNCLGCUJJPKU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
SMILES
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.49e+00 g/l
LogS (ALOGPS)
-1.36
LogP (ALOGPS)
-0.81
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
81.75
Refractivity
55.422000000000004
Polarizability
17.77132162595554
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.916247147951594
pKa (strongest acidic)
8.15845663955767
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
TheobromineN-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 - LC-ESI-QFT , positivesplash10-0002-0900000000-f40482c57d127e32f8e42020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, positivesplash10-0007-0900000000-6860551c1745ba41864f2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0002-0900000000-c180cf8aed0912f88a752020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-0900000000-ae0b921d4ce14cd8443d2020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-001i-0900000000-9d422231f3b705d6e8152020-07-21View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0002-0900000000-440ffa8e3cca49f55cc52020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0002-0900000000-9191d6a6a1abdd23d8112020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0002-0900000000-1b5e888daf17a0165e552020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0005-0900000000-df2cb96313fe3610cc442020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0007-0900000000-6234b012018c1ae4d86e2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0006-1900000000-86334014f96303c723042020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-0006-6900000000-ca9b5373df8e0ea8fcd32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-01bc-9300000000-7a850dc063e0bf5fd5fb2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-0006-0900000000-0277172e5e710f4775de2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-03di-6900000000-542cf592e0459e911f5c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-00xr-9000000000-db67735b192b87b601b32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-000i-0900000000-e0b8225c7958cf0367cf2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-03di-0900000000-8cd35e2b2191f4fb94a12020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 13V, positivesplash10-004s-3900000000-f3c613d69643e20758ce2020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bd55edf6a44d0c64f3b12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-1ba40353172a8d8a0d532016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9600000000-9845b1cfa11ec4dcced02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-45f918e65bf50b9c83ce2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-683f1d7f14c8b26bd2cd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mp-9200000000-9022272eeb07eb313dfd2016-08-03View 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
Coffee purinesGreen/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 1,7-dimethyluricacidhumanurinehost metabolismNot AvailableNot Available5-10%C7H8N4O3196.059640134 Detailed Intervention Studies Publications
Cocoa purines 1,7-dimethyluricacidhumanplasmahost metabolism5h-8h50-200 nmol/LNot AvailableC7H8N4O3196.059640134 Publications
Theobromine 1,7-dimethyluricacidhumanplasmahost metabolism5h-8h50-200 nmol/LNot AvailableC7H8N4O3196.059640134 Publications
Coffee purines 1,7-dimethyluricacidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC7H8N4O3196.059640134 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back