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Showing metabocard for Temurin (HMDB0004328)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-13 16:55:22 UTC
Update Date2022-09-22 18:34:18 UTC
HMDB IDHMDB0004328
Secondary Accession Numbers
  • HMDB04328
Metabolite Identification
Common NameTemurin
DescriptionTemurin is a methyl derivative of uric acid, found occasionally in human urine. Temurin 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. (PMID: 11712316 , 15833286 , 3506820 , 15013152 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004328 (Temurin)

  Mrv0541 02231219562D          

 16 17  0  0  0  0            999 V2000
   21.9082  -13.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -11.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -14.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -14.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -12.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -14.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832  -13.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -12.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -14.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -11.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -15.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -12.6103    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 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004328 (Temurin)

HMDB0004328
     RDKit          3D
Temurin
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.2208   -1.6175   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -1.0398   -0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.2904    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.0084    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.7873    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -0.0729   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -1.3967   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.3150   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.8517   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -3.1057   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.7269    0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.2369    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.0133    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    3.0082    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    2.0454    0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    3.2512    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.4479    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -1.9841   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -0.8980    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -2.0326   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -2.5735    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.3002   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.0890   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    1.0883    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -0.5908    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    3.9587    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    3.6751   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    3.0474    0.7689 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  9  2  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END
Download

3D SDF for HMDB0004328 (Temurin)

  Mrv0541 02231219562D          

 16 17  0  0  0  0            999 V2000
   21.9082  -13.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -11.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -14.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -14.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6017  -12.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -14.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -13.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832  -13.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -12.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -14.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581  -11.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067  -15.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776  -12.6103    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 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004328

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

> <INCHI_KEY>
QGDOQULISIQFHQ-UHFFFAOYSA-N

> <FORMULA>
C9H12N4O3

> <MOLECULAR_WEIGHT>
224.2166

> <EXACT_MASS>
224.09094027

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.820241792559315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.649488673

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381215999159228

> <JCHEM_POLAR_SURFACE_AREA>
64.17

> <JCHEM_REFRACTIVITY>
65.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethyluric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004328 (Temurin)

HMDB0004328
     RDKit          3D
Temurin
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.2208   -1.6175   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -1.0398   -0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.2904    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.0084    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.7873    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -0.0729   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -1.3967   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -2.3150   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.8517   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -3.1057   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.7269    0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.2369    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.0133    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    3.0082    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    2.0454    0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    3.2512    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.4479    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -1.9841   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113   -0.8980    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -2.0326   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -2.5735    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -3.3002   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    0.0890   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    1.0883    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809   -0.5908    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    3.9587    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    3.6751   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    3.0474    0.7689 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  9  2  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END
Download

PDB for HMDB0004328 (Temurin)

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      40.895 -25.079   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.666 -21.999   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.998 -26.619   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      38.457 -26.319   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      38.457 -23.840   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      35.666 -26.619   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      34.332 -24.309   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      36.999 -25.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.999 -24.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.355 -25.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.666 -23.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.332 -25.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.935 -27.783   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.935 -22.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.666 -28.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.998 -23.539   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    8   10   13                                                  
CONECT    5    9   10   14                                                  
CONECT    6    8   12   15                                                  
CONECT    7   11   12   16                                                  
CONECT    8    4    6    9                                                  
CONECT    9    5    8   11                                                  
CONECT   10    1    4    5                                                  
CONECT   11    2    7    9                                                  
CONECT   12    3    6    7                                                  
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
Download

3D PDB for HMDB0004328 (Temurin)

COMPND    HMDB0004328
HETATM    1  C1  UNL     1       3.221  -1.617  -0.164  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.889  -1.040  -0.105  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.741   0.290   0.027  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.762   1.008   0.097  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.474   0.787   0.078  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.629  -0.073  -0.006  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.439  -1.397  -0.137  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.554  -2.315  -0.226  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.833  -1.852  -0.184  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.053  -3.106  -0.308  1.00  0.00           O  
HETATM   11  N3  UNL     1      -1.707   0.727   0.075  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.072   0.237   0.028  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.295   2.013   0.202  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.054   3.008   0.301  1.00  0.00           O  
HETATM   15  N4  UNL     1       0.042   2.045   0.203  1.00  0.00           N  
HETATM   16  C9  UNL     1       0.859   3.251   0.321  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.237  -2.448   0.589  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.372  -1.984  -1.197  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.011  -0.898   0.077  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.316  -2.033  -0.952  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.945  -2.573   0.785  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.146  -3.300  -0.607  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.419   0.089  -1.024  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.720   1.088   0.397  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.281  -0.591   0.700  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.268   3.959   0.973  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.974   3.675  -0.713  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.838   3.047   0.769  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    9
CONECT    3    4    4    5
CONECT    5    6    6   15
CONECT    6    7   11
CONECT    7    8    9
CONECT    8   20   21   22
CONECT    9   10   10
CONECT   11   12   13
CONECT   12   23   24   25
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   26   27   28
END
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SMILES for HMDB0004328 (Temurin)

CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O
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INCHI for HMDB0004328 (Temurin)

InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC9H12N4O3
Average Molecular Weight224.2166
Monoisotopic Molecular Weight224.09094027
IUPAC Nametetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
Traditional Nametetramethyluric acid
CAS Registry Number2309-49-1
SMILES
CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O
InChI Identifier
InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3
InChI KeyQGDOQULISIQFHQ-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility25 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015351
KNApSAcK IDC00034312
Chemspider ID67862
KEGG Compound IDNot Available
BioCyc IDCPD-12505
BiGG IDNot Available
Wikipedia LinkTheacrine
METLIN IDNot Available
PubChem Compound75324
PDB IDNot Available
ChEBI ID139388
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. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]