metabolite

Showing entry for 3,7 dimethyluric acid

Identification

PhytoHub ID
PHUB002403
Name
3,7 dimethyluric acid
Systematic Name
3,7-dimethyl-9H-purine-2,6,8-trione
Synonyms
  • 3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
  • 3,7-Dimethyl-2,6,8-trihydroxypurine
  • 3,7-dimethylate
  • 3,7-Dimethylate
  • 3,7-DMU
  • 3,7-DMU
  • 7-Dimethylate
CAS Number
13087-49-5
Average Mass
196.166
Monoisotopic Mass
196.059640134
Chemical Formula
C7H8N4O3
IUPAC Name
3,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
InChI Key
HMLZLHKHNBLLJD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
SMILES
CN1C(=O)NC2=C1C(=O)NC(=O)N2C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.62e+00 g/l
LogS (ALOGPS)
-1.31
LogP (ALOGPS)
-0.61
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
81.75
Refractivity
55.422
Polarizability
17.68982724491199
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.024680278721663
pKa (strongest acidic)
8.12966218404884
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
TheobromineN-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 TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.02599842,1.168274604);(43.00526332,0.9408353636);(44.01308792,1.500503352);(96.03181032,1.803272368);(123.0427081,1.238918136);(124.0267244,1.565511184);(124.0505327,1.994230278);(125.0583573,5.640593781);(126.0423736,0.8562977406);(126.0661819,2.713469336);(138.0297976,0.7906485336);(139.0376222,6.022181546);(140.0454468,1.654475561);(141.0532714,1.629763815);(142.061096,0.8130776505);(151.0376222,1.426603625);(152.0454468,2.177633653);(153.0532714,7.749048671);(154.061096,3.762043995);(165.0168871,1.682883586);(167.0325363,2.621778463);(167.0563446,1.092594259);(168.0403609,1.146231821);(168.0641692,4.968205274);(169.0481855,1.528903747);(178.04852,1.535782624);(179.0563446,0.9812809669);(180.0277849,1.520987529);(181.0356095,2.695217896);(195.0512587,2.399519336);(196.0590833,5.962432461)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.02599842,1.168274604);(43.00526332,0.9408353636);(44.01308792,1.500503352);(96.03181032,1.803272368);(123.0427081,1.238918136);(124.0267244,1.565511184);(124.0505327,1.994230278);(125.0583573,5.640593781);(126.0423736,0.8562977406);(126.0661819,2.713469336);(138.0297976,0.7906485336);(139.0376222,6.022181546);(140.0454468,1.654475561);(141.0532714,1.629763815);(142.061096,0.8130776505);(151.0376222,1.426603625);(152.0454468,2.177633653);(153.0532714,7.749048671);(154.061096,3.762043995);(165.0168871,1.682883586);(167.0325363,2.621778463);(167.0563446,1.092594259);(168.0403609,1.146231821);(168.0641692,4.968205274);(169.0481855,1.528903747);(178.04852,1.535782624);(179.0563446,0.9812809669);(180.0277849,1.520987529);(181.0356095,2.695217896);(195.0512587,2.399519336);(196.0590833,5.962432461)
LC-MS/MSQuattro_QQQPositivelowView Spectrum(196.0,16.06);(197.0,100.0)
LC-MS/MSQuattro_QQQPositivemedView Spectrum(42.0,80.19);(56.0,9.235);(57.0,13.861);(67.0,17.363);(68.0,17.106);(69.0,56.654);(83.0,100.0);(84.0,11.341);(85.0,16.414);(98.0,9.233);(99.0,10.771);(108.0,13.623);(110.0,17.411);(111.0,33.654);(126.0,44.538);(138.0,23.673);(139.0,39.405);(151.0,13.357);(181.0,7.948);(182.0,50.022);(196.0,10.691);(197.0,51.153)
LC-MS/MSQuattro_QQQPositivehighView Spectrum(42.0,100.0);(43.0,25.257);(44.0,7.182);(53.0,11.512);(56.0,27.014);(57.0,37.39);(58.0,7.239);(67.0,34.086);(68.0,66.463);(69.0,45.691);(70.0,6.853);(82.0,8.552);(83.0,37.24);(84.0,16.566);(85.0,8.476);(111.0,10.428);(138.0,7.65);(139.0,8.66)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(140.0454529,1.804117023);(152.0454529,0.4987381004);(154.0611029,2.148297735);(169.0720019,0.4694653142);(179.0563519,4.121944087);(197.0669166,88.45367996)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(69.04472458,3.64772752);(97.0396392,4.122143263);(124.0505382,2.708710145);(126.0661883,6.748139933);(140.0454529,26.71347577);(142.0611029,12.85863036);(154.0611029,4.306634029);(169.0720019,4.148390667);(197.0669166,15.73740328)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(40.01817548,4.220038885);(42.03382555,11.83666384);(44.04947561,1.537818803);(53.01342445,2.535864908);(54.03382555,3.825855127);(55.02907452,2.713478879);(57.04472458,2.8780202);(58.02874017,3.218927726);(68.0130901,2.594642398);(69.04472458,1.9694605);(70.02874017,2.146319679);(71.06037464,1.940088793);(81.04472458,2.104910317);(82.02874017,1.268873444);(83.02398914,4.85721996);(83.06037464,3.045074275);(85.0396392,3.421445161);(97.0396392,7.178098374);(99.05528926,2.981879956);(109.0396392,1.48273314);(124.0505382,3.246165722);(126.0661883,2.768610299);(140.0454529,3.657903896);(152.0454529,1.674720096);(179.0563519,1.186574599)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(124.0516354,0.8516115457);(140.04655,1.007169629);(150.0308999,1.151095348);(152.04655,14.3563219);(167.057449,2.329126626);(195.0523637,77.29163426)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(109.0407364,2.481123771);(110.0359853,6.048441836);(123.0200009,2.970332512);(124.0516354,8.546885236);(125.035651,2.262818016);(152.04655,23.67255894);(167.057449,3.770860815);(195.0523637,31.19283797)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.9985372,24.99154104);(44.01418726,1.962254032);(53.01452161,9.10188981);(56.01418726,2.310751951);(65.9985372,7.016028981);(68.01418726,3.082524458);(71.0250863,2.765028233);(83.0250863,1.67361819);(85.04073636,2.070238285);(93.99345182,2.144808518);(95.0250863,1.771519042);(109.0043509,3.312235058);(110.0359853,3.881761833);(123.0200009,4.347805546);(124.0516354,2.97831291);(125.035651,1.647576721);(152.0101645,2.115585833);(166.0258146,1.598680098);(167.057449,1.88744858)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(125.03455,4.77);(125.03455,4.77);(125.03455,4.77);(125.03455,4.77);(125.03455,4.77);(125.03455,4.77);(125.03455,4.77);(125.03455,4.77);(126.06619,13.6);(126.06619,13.6);(126.06619,13.6);(126.06619,13.6);(126.06619,13.6);(126.06619,13.6);(126.06619,13.6);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(154.0611,6.14);(169.072,12.73);(169.072,12.73);(169.072,12.73);(169.072,12.73);(169.072,12.73);(169.072,12.73);(169.072,12.73);(169.072,12.73);(169.072,12.73);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(42.03383,100.0);(54.03383,4.18);(72.008,4.93);(81.04472,4.42);(83.06037,16.76);(97.03964,13.6);(97.03964,13.6);(97.03964,13.6);(97.03964,13.6);(97.03964,13.6);(98.07127,14.46);(99.05529,10.73);(99.05529,10.73);(99.05529,10.73);(101.07094,4.37);(124.05054,5.47);(124.05054,5.47);(125.03455,13.67);(125.03455,13.67);(125.03455,13.67);(125.03455,13.67);(125.03455,13.67);(125.03455,13.67);(125.03455,13.67);(125.03455,13.67);(126.06619,22.84);(126.06619,22.84);(126.06619,22.84);(126.06619,22.84);(126.06619,22.84);(126.06619,22.84);(126.06619,22.84);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(127.0502,4.24);(140.04545,7.9);(140.04545,7.9);(140.04545,7.9)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.99854,17.79);(97.04074,21.32);(97.04074,21.32);(97.04074,21.32);(97.04074,21.32);(97.04074,21.32);(97.04074,21.32);(97.04074,21.32);(124.05164,31.14);(124.05164,31.14);(124.05164,31.14);(124.05164,31.14);(124.05164,31.14);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.99854,100.0);(44.01419,6.12);(65.99854,4.31);(65.99854,4.31);(95.02509,6.87);(95.02509,6.87);(95.02509,6.87);(95.02509,6.87);(97.04074,5.96);(97.04074,5.96);(97.04074,5.96);(97.04074,5.96);(97.04074,5.96);(97.04074,5.96);(97.04074,5.96);(123.02,7.61);(123.02,7.61);(123.02,7.61);(123.02,7.61);(123.02,7.61);(124.05164,7.62);(124.05164,7.62);(124.05164,7.62);(124.05164,7.62);(124.05164,7.62);(125.03565,4.32);(125.03565,4.32);(125.03565,4.32);(125.03565,4.32);(125.03565,4.32);(125.03565,4.32);(125.03565,4.32);(125.03565,4.32);(125.03565,4.32);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(140.04655,4.79);(166.02581,6.79);(166.02581,6.79);(166.02581,6.79);(166.02581,6.79);(166.02581,6.79);(166.02581,6.79);(167.05745,9.3);(167.05745,9.3);(167.05745,9.3);(167.05745,9.3);(167.05745,9.3);(167.05745,9.3);(167.05745,9.3);(195.05236,3.14);(195.05236,3.14);(195.05236,3.14);(195.05236,3.14);(195.05236,3.14);(195.05236,3.14);(195.05236,3.14)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
TheobromineArabica coffeeCoffee and coffee products PublicationsShow
TheobromineChocolateCocoa and cocoa products PublicationsShow
TheobromineCocoaCocoa and cocoa products PublicationsShow
TheobromineCocoa beanCocoa and cocoa products PublicationsShow
TheobromineGreen/roasted coffeeCoffee and coffee products PublicationsShow
TheobromineGuaranaBeverages, Non-alcoholic PublicationsShow
TheobromineMateTeas and herbal teas PublicationsShow
TheobromineRoasted coffeeCoffee and coffee products PublicationsShow
TheobromineTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Theobromine 3,7 dimethyluric acidhumanurinehost metabolismNot AvailableNot Available1-5%C7H8N4O3196.059640134 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Theobromine 3,7 dimethyluric acidAgeEffect, clusters Publications
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