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Showing metabocard for 1,3,9-Trimethyluric acid (HMDB0036431)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:34:11 UTC
Update Date2023-02-21 17:25:22 UTC
HMDB IDHMDB0036431
Secondary Accession Numbers
  • HMDB36431
Metabolite Identification
Common Name1,3,9-Trimethyluric acid
Description1,3,9-Trimethyluric acid, also known as 1,3,9-trimethylate, 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. 1,3,9-Trimethyluric acid has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 1,3,9-trimethyluric acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,3,9-Trimethyluric acid.
Structure
Data?1677000322
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036431 (1,3,9-Trimethyluric acid)


  Mrv0541 02241217022D          

 15 16  0  0  0  0            999 V2000
   -1.7555   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036431 (1,3,9-Trimethyluric acid)

HMDB0036431
     RDKit          3D
1,3,9-Trimethyluric acid
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6110   -0.1325   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.0070   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.2030    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.2307    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    1.3782    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    2.4040    0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    1.9419    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    2.6277    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.5805    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.2433    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.2300    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.9817   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -2.1601   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -1.0554   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -2.2042   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.1926   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.3919    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.4336   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    3.3966    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.3886    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.4833   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -1.1147    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.9791   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -2.1109   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -2.5419    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14  2  1  0
 11  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0036431 (1,3,9-Trimethyluric acid)


  Mrv0541 02241217022D          

 15 16  0  0  0  0            999 V2000
   -1.7555   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -0.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    1.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036431

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)

> <INCHI_KEY>
CWENCZHQIWXCCA-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O3

> <MOLECULAR_WEIGHT>
210.19

> <EXACT_MASS>
210.075290206

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.75786885981796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.8731647386666664

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.778577822576182

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633732262274788

> <JCHEM_POLAR_SURFACE_AREA>
72.96000000000001

> <JCHEM_REFRACTIVITY>
60.31869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,9-trimethyl-7H-purine-2,6,8-trione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036431 (1,3,9-Trimethyluric acid)

HMDB0036431
     RDKit          3D
1,3,9-Trimethyluric acid
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6110   -0.1325   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.0070   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.2030    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.2307    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    1.3782    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    2.4040    0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    1.9419    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    2.6277    0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    0.5805    0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.2433    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630    0.2300    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.9817   -0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -2.1601   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -1.0554   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -2.2042   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.1926   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.3919    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.4336   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    3.3966    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.3886    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.4833   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -1.1147    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.9791   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -2.1109   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -2.5419    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14  2  1  0
 11  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0036431 (1,3,9-Trimethyluric acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.277  -0.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.752  -0.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.685   0.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.839  -0.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.752   1.371   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.277   1.371   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.143  -1.371   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -1.371   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.295   3.963   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.839   2.591   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.685   2.133   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.820  -2.743   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.447  -1.981   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.075  -2.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.228  -3.963   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5                                                            
CONECT    7    4    8   14                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11    3   10                                                       
CONECT   12   13                                                            
CONECT   13    2   12   14                                                  
CONECT   14    7   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0036431 (1,3,9-Trimethyluric acid)

COMPND    HMDB0036431
HETATM    1  C1  UNL     1       3.611  -0.132  -0.224  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.155  -0.007  -0.126  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.602   1.203   0.019  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.320   2.231   0.072  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.244   1.378   0.116  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.588   2.404   0.260  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.845   1.942   0.291  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.901   2.628   0.417  1.00  0.00           O  
HETATM    9  N3  UNL     1      -1.845   0.581   0.165  1.00  0.00           N  
HETATM   10  C5  UNL     1      -3.030  -0.243   0.158  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.563   0.230   0.057  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.001  -0.982  -0.089  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.836  -2.160  -0.151  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.339  -1.055  -0.175  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.854  -2.204  -0.313  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.888  -1.193  -0.256  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.093   0.392   0.630  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.934   0.434  -1.138  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.264   3.397   0.333  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.869   0.389   0.583  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.382  -0.483  -0.880  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.994  -1.115   0.827  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.160  -2.979  -0.560  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.654  -2.111  -0.872  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.104  -2.542   0.856  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6   11   11
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   10   11
CONECT   10   20   21   22
CONECT   11   12
CONECT   12   13   14
CONECT   13   23   24   25
CONECT   14   15   15
END
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SMILES for HMDB0036431 (1,3,9-Trimethyluric acid)

CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O
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INCHI for HMDB0036431 (1,3,9-Trimethyluric acid)

InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3,9-TrimethylateGenerator
1,3,9-Trimethylic acidGenerator
1,3,9-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trioneHMDB
7,9-dihydro-1,3,9-Trimethyl-1H-purine-2,6,8(3H)-trioneHMDB
8-OxocaffeineHMDB
Chemical FormulaC8H10N4O3
Average Molecular Weight210.19
Monoisotopic Molecular Weight210.075290206
IUPAC Name1,3,9-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
Traditional Name1,3,9-trimethyl-7H-purine-2,6,8-trione
CAS Registry Number7464-93-9
SMILES
CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O
InChI Identifier
InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14)
InChI KeyCWENCZHQIWXCCA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point335 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility29 g/LALOGPS
logP-0.46ALOGPS
logP-0.87ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)7.78ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.96 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.32 m³·mol⁻¹ChemAxon
Polarizability19.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.11331661259
DarkChem[M-H]-143.89231661259
DeepCCS[M+H]+139.01630932474
DeepCCS[M-H]-136.62130932474
DeepCCS[M-2H]-170.77330932474
DeepCCS[M+Na]+145.35930932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-144.832859911
AllCCS[M+HCOO]-145.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.55 minutes32390414
Predicted by Siyang on May 30, 20229.5621 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.28 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1140.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid274.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid161.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid250.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid331.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)140.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid670.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid409.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid982.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate511.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA190.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water100.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,9-Trimethyluric acidCN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O2312.1Standard polar33892256
1,3,9-Trimethyluric acidCN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O2194.2Standard non polar33892256
1,3,9-Trimethyluric acidCN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O1984.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3,9-Trimethyluric acid,1TMS,isomer #1CN1C(=O)C2=C(N(C)C1=O)N(C)C(=O)N2[Si](C)(C)C1952.7Semi standard non polar33892256
1,3,9-Trimethyluric acid,1TMS,isomer #1CN1C(=O)C2=C(N(C)C1=O)N(C)C(=O)N2[Si](C)(C)C2195.8Standard non polar33892256
1,3,9-Trimethyluric acid,1TBDMS,isomer #1CN1C(=O)C2=C(N(C)C1=O)N(C)C(=O)N2[Si](C)(C)C(C)(C)C2148.6Semi standard non polar33892256
1,3,9-Trimethyluric acid,1TBDMS,isomer #1CN1C(=O)C2=C(N(C)C1=O)N(C)C(=O)N2[Si](C)(C)C(C)(C)C2404.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,9-Trimethyluric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udj-2910000000-6282aab8072b7e149b802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,9-Trimethyluric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,9-Trimethyluric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 10V, Positive-QTOFsplash10-03di-0090000000-2502fd56810d56eea8532016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 20V, Positive-QTOFsplash10-0ik9-0790000000-8a65f129c8151d98a8632016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 40V, Positive-QTOFsplash10-0wb9-3900000000-2c1f0413f2c6b3dc3f132016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 10V, Negative-QTOFsplash10-0a4i-0190000000-30bafcc29f7f8f52e84c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 20V, Negative-QTOFsplash10-0a4i-0390000000-16f3b19561d03e23d20b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 40V, Negative-QTOFsplash10-05mo-4900000000-6ad4bacaedfffaa2f5022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 10V, Positive-QTOFsplash10-03di-0090000000-6081cca74a09f579f8432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 20V, Positive-QTOFsplash10-03di-0290000000-c55e377d0f3a2f58f18f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 40V, Positive-QTOFsplash10-0092-9600000000-367fec34feb776dbef382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 10V, Negative-QTOFsplash10-0a4i-0090000000-42027b355fe6a1bc1d062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 20V, Negative-QTOFsplash10-0a4i-7690000000-d02498f7bb599d5feeda2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,9-Trimethyluric acid 40V, Negative-QTOFsplash10-0fdo-9800000000-7d1539e06616315f6a932021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015318
KNApSAcK IDNot Available
Chemspider ID73977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81972
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .