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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 16:35:40 UTC

Update Date

2023-02-21 17:17:00 UTC

HMDB ID

HMDB0004308

Secondary Accession Numbers

HMDB04308

Metabolite Identification

Common Name

7,9-Dimethyluric acid

Description

7,9-Dimethyluric acid is a methyl derivative of uric acid, found occasionally in human urine. 7,9-Dimethyluracil is one of the purine component in urinary calculi. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline and theobromine). Methyluric acids are indistinguishable from uric acid by simple methods routinely used in clinical laboratories, requiring the use of high-performance liquid chromatography (HPLC). Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. (PMID: 11712316 , 15833286 , 3506820 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02231219552D          

 14 15  0  0  0  0            999 V2000
   23.8018  -10.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0003   -8.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5712  -10.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4953  -10.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4953   -9.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0003  -10.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2857   -9.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7147  -10.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7147   -9.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9768  -10.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0003   -9.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517  -11.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517   -8.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2857  -10.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004308

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)N(C)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13)

> <INCHI_KEY>
ZWFQLYWQCGUUNB-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.1634

> <EXACT_MASS>
196.059640142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.738300644604266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.732756886688005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.129833440856194

> <JCHEM_PKA_STRONGEST_BASIC>
-5.981386487544284

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dimethyl-1,3-dihydropurine-2,6,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      44.430 -18.956   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.201 -15.876   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      36.533 -20.496   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      41.991 -20.195   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      41.991 -17.716   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      39.201 -20.496   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      37.867 -18.186   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      40.534 -19.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.534 -18.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.890 -18.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.201 -17.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.470 -21.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.470 -16.253   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.867 -19.726   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   14                                                            
CONECT    4    8   10   12                                                  
CONECT    5    9   10   13                                                  
CONECT    6    8   14                                                       
CONECT    7   11   14                                                       
CONECT    8    4    6    9                                                  
CONECT    9    5    8   11                                                  
CONECT   10    1    4    5                                                  
CONECT   11    2    7    9                                                  
CONECT   12    4                                                            
CONECT   13    5                                                            
CONECT   14    3    6    7                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7,9-Dimethylate	Generator
7,9-Dimethylic acid	Generator
7,9-dihydro-7,9-Dimethyl-1H-purine-2,6,8(3H)-trione	HMDB

Chemical Formula

C₇H₈N₄O₃

Average Molecular Weight

196.1634

Monoisotopic Molecular Weight

196.059640142

IUPAC Name

7,9-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

Traditional Name

7,9-dimethyl-1,3-dihydropurine-2,6,8-trione

CAS Registry Number

19039-41-9

SMILES

CN1C(=O)N(C)C2=C1NC(=O)NC2=O

InChI Identifier

InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13)

InChI Key

ZWFQLYWQCGUUNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0004308)

Organ

Liver (HMDB: HMDB0004308)
Kidney (HMDB: HMDB0004308)

Excreta

Biofluid or Excreta

Urine (PMID: 19754154)

Cellular substructure

Cytoplasm (HMDB: HMDB0004308)

Source

Endogenous

Endogenous (HMDB: HMDB0004308)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0004308)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.75 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	17.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.431	31661259
DarkChem	[M-H]-	138.709	31661259
DeepCCS	[M+H]+	134.955	30932474
DeepCCS	[M-H]-	132.559	30932474
DeepCCS	[M-2H]-	167.885	30932474
DeepCCS	[M+Na]+	142.827	30932474
AllCCS	[M+H]+	140.6	32859911
AllCCS	[M+H-H2O]+	136.4	32859911
AllCCS	[M+NH4]+	144.5	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	139.5	32859911
AllCCS	[M+Na-2H]-	139.9	32859911
AllCCS	[M+HCOO]-	140.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,9-Dimethyluric acid	CN1C(=O)N(C)C2=C1NC(=O)NC2=O	2652.8	Standard polar	33892256
7,9-Dimethyluric acid	CN1C(=O)N(C)C2=C1NC(=O)NC2=O	2114.0	Standard non polar	33892256
7,9-Dimethyluric acid	CN1C(=O)N(C)C2=C1NC(=O)NC2=O	2354.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C	1936.4	Semi standard non polar	33892256
7,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C	2187.9	Standard non polar	33892256
7,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C	2844.7	Standard polar	33892256
7,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)N(C)C2=C1[NH]C(=O)N([Si](C)(C)C)C2=O	2055.7	Semi standard non polar	33892256
7,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)N(C)C2=C1[NH]C(=O)N([Si](C)(C)C)C2=O	2200.7	Standard non polar	33892256
7,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)N(C)C2=C1[NH]C(=O)N([Si](C)(C)C)C2=O	2877.4	Standard polar	33892256
7,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	1968.3	Semi standard non polar	33892256
7,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2240.1	Standard non polar	33892256
7,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2473.8	Standard polar	33892256
7,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C	2125.3	Semi standard non polar	33892256
7,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C	2402.9	Standard non polar	33892256
7,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)[NH]C(=O)N2[Si](C)(C)C(C)(C)C	2793.8	Standard polar	33892256
7,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)N(C)C2=C1[NH]C(=O)N([Si](C)(C)C(C)(C)C)C2=O	2217.1	Semi standard non polar	33892256
7,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)N(C)C2=C1[NH]C(=O)N([Si](C)(C)C(C)(C)C)C2=O	2380.5	Standard non polar	33892256
7,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)N(C)C2=C1[NH]C(=O)N([Si](C)(C)C(C)(C)C)C2=O	2832.7	Standard polar	33892256
7,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2350.5	Semi standard non polar	33892256
7,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2651.4	Standard non polar	33892256
7,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)N(C)C2=C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2588.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7,9-Dimethyluric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0frj-1900000000-0ca606f04fe86d75dff5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,9-Dimethyluric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 10V, Positive-QTOF	splash10-0002-0900000000-2ba27f0d04e79d22194e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 20V, Positive-QTOF	splash10-0005-1900000000-b5ec1dd3f43e24125b1f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 40V, Positive-QTOF	splash10-05mn-9400000000-da2aef08b21645f5c3f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 10V, Negative-QTOF	splash10-0002-0900000000-f288ab8c813eef7d163a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 20V, Negative-QTOF	splash10-0006-9400000000-01203c0b62f604b7c796	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 40V, Negative-QTOF	splash10-0006-9300000000-fcde003c4ccadfa7c83c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 10V, Negative-QTOF	splash10-0002-0900000000-a6b85a9c2a5291dc1ba8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 20V, Negative-QTOF	splash10-0f6w-2900000000-e661f2c8c99404e962a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 40V, Negative-QTOF	splash10-0006-9200000000-7b13266fe1ab5da73d8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 10V, Positive-QTOF	splash10-0002-0900000000-0e499ff6f23e328dc54a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 20V, Positive-QTOF	splash10-0002-0900000000-9f2e967cbd8645c3a2c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,9-Dimethyluric acid 40V, Positive-QTOF	splash10-0002-9300000000-0a3e6b0a3a9fa4ba5320	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19754154	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023362

KNApSAcK ID

Not Available

Chemspider ID

79311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87909

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Morris GS, Simmonds HA, Davies PM: Use of biological fluids for the rapid diagnosis of potentially lethal inherited disorders of human purine and pyrimidine metabolism. Biomed Chromatogr. 1986 Jun;1(3):109-18. [PubMed:3506820 ]
Safranow K, Machoy Z: Simultaneous determination of 16 purine derivatives in urinary calculi by gradient reversed-phase high-performance liquid chromatography with UV detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 May 25;819(2):229-35. [PubMed:15833286 ]
Safranow K: [Identification and quantitation of purine derivatives in urinary calculi as markers of abnormal purine metabolism by using high-performance liquid chromatography (HPLC)]. Ann Acad Med Stetin. 2000;46:35-49. [PubMed:11712316 ]

Showing metabocard for 7,9-Dimethyluric acid (HMDB0004308)

MOL for HMDB0004308 (7,9-Dimethyluric acid)

3D MOL for HMDB0004308 (7,9-Dimethyluric acid)

3D SDF for HMDB0004308 (7,9-Dimethyluric acid)

3D-SDF for HMDB0004308 (7,9-Dimethyluric acid)

PDB for HMDB0004308 (7,9-Dimethyluric acid)

3D PDB for HMDB0004308 (7,9-Dimethyluric acid)

SMILES for HMDB0004308 (7,9-Dimethyluric acid)

INCHI for HMDB0004308 (7,9-Dimethyluric acid)

Structure for HMDB0004308 (7,9-Dimethyluric acid)

3D Structure for HMDB0004308 (7,9-Dimethyluric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra