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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:32 UTC

Update Date

2023-02-21 17:16:04 UTC

HMDB ID

HMDB0002026

Secondary Accession Numbers

HMDB02026

Metabolite Identification

Common Name

1,9-Dimethyluric acid

Description

1,9-Dimethyluric acid is a methyl derivative of uric acid, found occasionally in human urine. 1,9-Methyluracil is one of the purine components 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. Caffeine is metabolized via successive pathways mainly catalyzed by CYP1A2, xanthine oxidase or N-acetyltransferase-2 to give 14 different metabolites. CYP1A2 activity shows an inter-individual variability among the population. CYP1A2, an isoform of the CYP1A cytochrome P450 super-family, is involved in the metabolism of many drugs and plays a potentially important role in the induction of chemical carcinogenesis. (PMID:11712316 , 15833286 , 3506820 , 15013152 ).

Structure

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

  Mrv1652305261923522D          

 14 15  0  0  0  0            999 V2000
   17.0475   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8490   -4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6185   -5.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5426   -5.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5426   -3.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3329   -4.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0475   -5.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7620   -4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7620   -4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0475   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0240   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3329   -4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7989   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6185   -3.7580    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 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002026

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
UARKDOLETOEBCU-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O3

> <MOLECULAR_WEIGHT>
196.1634

> <EXACT_MASS>
196.059640142

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.82346459985554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.0968408043333333

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.791676820913171

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690373334473463

> <JCHEM_PKA_STRONGEST_BASIC>
-5.879620269363435

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
55.422

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      31.822  -5.475   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      37.051  -8.555   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.155 -10.095   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      34.613  -9.794   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      34.613  -7.316   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      30.488  -7.785   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      31.822 -10.095   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.156  -9.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.156  -7.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.822  -7.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.511  -8.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.488  -9.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.091 -11.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.155  -7.015   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    8   11   13                                                  
CONECT    5    9   11                                                       
CONECT    6   10   12   14                                                  
CONECT    7    8   12                                                       
CONECT    8    4    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    1    6    9                                                  
CONECT   11    2    4    5                                                  
CONECT   12    3    6    7                                                  
CONECT   13    4                                                            
CONECT   14    6                                                            
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
1,9-Dimethylate	Generator
1,9-Dimethylic acid	Generator
1,9-Dimethyl-2,6,8-trihydroxypurine	HMDB
7,9-dihydro-1,9-Dimethyl-1H-purine-2,6,8(3H)-trione	HMDB

Chemical Formula

C₇H₈N₄O₃

Average Molecular Weight

196.1634

Monoisotopic Molecular Weight

196.059640142

IUPAC Name

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

Traditional Name

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

CAS Registry Number

55441-62-8

SMILES

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

InChI Identifier

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

InChI Key

UARKDOLETOEBCU-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: HMDB0002026)

Organ

Liver (HMDB: HMDB0002026)
Kidney (HMDB: HMDB0002026)

Excreta

Biofluid or Excreta

Urine (PMID: 19754154)

Cellular substructure

Cytoplasm (HMDB: HMDB0002026)

Source

Endogenous

Endogenous (HMDB: HMDB0002026)

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: HMDB0002026)

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	8.4 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-1.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-5.9	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	17.82 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]+	143.53	31661259
DarkChem	[M-H]-	142.247	31661259
DeepCCS	[M+H]+	134.422	30932474
DeepCCS	[M-H]-	132.026	30932474
DeepCCS	[M-2H]-	167.159	30932474
DeepCCS	[M+Na]+	141.668	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
1,9-Dimethyluric acid	CN1C(=O)NC2=C1NC(=O)N(C)C2=O	2599.1	Standard polar	33892256
1,9-Dimethyluric acid	CN1C(=O)NC2=C1NC(=O)N(C)C2=O	2123.3	Standard non polar	33892256
1,9-Dimethyluric acid	CN1C(=O)NC2=C1NC(=O)N(C)C2=O	2189.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)N2C	2007.6	Semi standard non polar	33892256
1,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)N2C	2218.5	Standard non polar	33892256
1,9-Dimethyluric acid,1TMS,isomer #1	CN1C(=O)[NH]C2=C(C1=O)N([Si](C)(C)C)C(=O)N2C	2893.3	Standard polar	33892256
1,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)C2=C(N(C)C(=O)[NH]2)N([Si](C)(C)C)C1=O	1991.1	Semi standard non polar	33892256
1,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)C2=C(N(C)C(=O)[NH]2)N([Si](C)(C)C)C1=O	2267.1	Standard non polar	33892256
1,9-Dimethyluric acid,1TMS,isomer #2	CN1C(=O)C2=C(N(C)C(=O)[NH]2)N([Si](C)(C)C)C1=O	2964.9	Standard polar	33892256
1,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)C2=C(N(C)C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	1977.7	Semi standard non polar	33892256
1,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)C2=C(N(C)C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	2261.0	Standard non polar	33892256
1,9-Dimethyluric acid,2TMS,isomer #1	CN1C(=O)C2=C(N(C)C(=O)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	2475.6	Standard polar	33892256
1,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2C	2201.2	Semi standard non polar	33892256
1,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2C	2427.7	Standard non polar	33892256
1,9-Dimethyluric acid,1TBDMS,isomer #1	CN1C(=O)[NH]C2=C(C1=O)N([Si](C)(C)C(C)(C)C)C(=O)N2C	2857.0	Standard polar	33892256
1,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)C2=C(N(C)C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	2192.2	Semi standard non polar	33892256
1,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)C2=C(N(C)C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	2477.5	Standard non polar	33892256
1,9-Dimethyluric acid,1TBDMS,isomer #2	CN1C(=O)C2=C(N(C)C(=O)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	2907.2	Standard polar	33892256
1,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)C2=C(N(C)C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2380.3	Semi standard non polar	33892256
1,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)C2=C(N(C)C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2687.9	Standard non polar	33892256
1,9-Dimethyluric acid,2TBDMS,isomer #1	CN1C(=O)C2=C(N(C)C(=O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	2585.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dimethyluric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-1900000000-344560c95eceb14839d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Dimethyluric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-0002-0900000000-48b45495c7756aeca036	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-0a4i-9000000000-6ac1f12cc1d0799b789d	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-052f-8900000000-76267ac79488a5196b75	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid LC-ESI-QTOF , negative-QTOF	splash10-0002-0900000000-6b32bd91f8955aefa795	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid LC-ESI-QTOF , negative-QTOF	splash10-000j-0900000000-c4bf48dd1b46b66df050	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid LC-ESI-QTOF , positive-QTOF	splash10-0002-0900000000-4ea54ddfcf5049746dc1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid LC-ESI-QTOF , positive-QTOF	splash10-0006-0900000000-fa93fd789679e3751d85	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid 20V, Negative-QTOF	splash10-000j-0900000000-c4bf48dd1b46b66df050	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid 10V, Negative-QTOF	splash10-0002-0900000000-031289426b6710105812	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid 10V, Positive-QTOF	splash10-0002-0900000000-4ea54ddfcf5049746dc1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,9-Dimethyluric acid 20V, Positive-QTOF	splash10-0006-0900000000-fa93fd789679e3751d85	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 10V, Positive-QTOF	splash10-0002-0900000000-2e7ef88abf7afa19f68b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 20V, Positive-QTOF	splash10-0007-0900000000-d232eb99380f28f2b316	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 40V, Positive-QTOF	splash10-0bu0-9400000000-b5d7d6998141471de9e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 10V, Negative-QTOF	splash10-0002-1900000000-8a8e243adff570e61573	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 20V, Negative-QTOF	splash10-0002-1900000000-8e73211b19a684b9b478	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 40V, Negative-QTOF	splash10-0r0u-9500000000-2dfc29a09af72374a79a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 10V, Negative-QTOF	splash10-0002-0900000000-8ba3918ee48755b0ba1a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 20V, Negative-QTOF	splash10-00kk-0900000000-276366253652ee33ff39	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 40V, Negative-QTOF	splash10-02a9-4900000000-b6e1503979d70e25f5aa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 10V, Positive-QTOF	splash10-0002-0900000000-0e499ff6f23e328dc54a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 20V, Positive-QTOF	splash10-0002-0900000000-1a330eb0c40452d015cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Dimethyluric acid 40V, Positive-QTOF	splash10-0a4i-9300000000-4c20ed670bb864c72870	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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

FDB022804

KNApSAcK ID

Not Available

Chemspider ID

97753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108712

PDB ID

Not Available

ChEBI ID

173963

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Biltz, Heinrich; Pardon, Heinz. Action of chlorine upon methylated and acetylated uric acids. Ann. (1935), 515 201-52.

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 ]
Caubet MS, Comte B, Brazier JL: Determination of urinary 13C-caffeine metabolites by liquid chromatography-mass spectrometry: the use of metabolic ratios to assess CYP1A2 activity. J Pharm Biomed Anal. 2004 Feb 4;34(2):379-89. [PubMed:15013152 ]

Showing metabocard for 1,9-Dimethyluric acid (HMDB0002026)

MOL for HMDB0002026 (1,9-Dimethyluric acid)

3D MOL for HMDB0002026 (1,9-Dimethyluric acid)

3D SDF for HMDB0002026 (1,9-Dimethyluric acid)

3D-SDF for HMDB0002026 (1,9-Dimethyluric acid)

PDB for HMDB0002026 (1,9-Dimethyluric acid)

3D PDB for HMDB0002026 (1,9-Dimethyluric acid)

SMILES for HMDB0002026 (1,9-Dimethyluric acid)

INCHI for HMDB0002026 (1,9-Dimethyluric acid)

Structure for HMDB0002026 (1,9-Dimethyluric acid)

3D Structure for HMDB0002026 (1,9-Dimethyluric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra