KEGG   COMPOUND: C13747Help
Entry
C13747                      Compound                               

Name
1,7-Dimethylxanthine;
Paraxanthine
Formula
C7H8N4O2
Exact mass
180.0647
Mol weight
180.164
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
map00232  Caffeine metabolism
map01060  Biosynthesis of plant secondary metabolites
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map01120  Microbial metabolism in diverse environments
Enzyme
1.13.12.-       1.14.13.178     1.14.13.179     1.14.13.-       
1.14.14.1       1.17.3.2        2.1.1.160       2.3.1.5
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Others
   Purine alkaloids
    C13747  1,7-Dimethylxanthine
Target-based classification of compounds [BR:br08010]
 G Protein-coupled receptors
  Rhodopsin family: other receptors
   Adenosine
    adenosine A1 receptor
     C13747  1,7-Dimethylxanthine
    adenosine A2a receptor
     C13747  1,7-Dimethylxanthine
    adenosine A2b receptor
     C13747  1,7-Dimethylxanthine
BRITE hierarchy
Other DBs
CAS: 611-59-6
PubChem: 586336
ChEBI: 25858
ChEMBL: CHEMBL1158
KNApSAcK: C00039930
3DMET: B04575
NIKKAJI: J2.991B
KCF data Show

ATOM        13
            1   C8y C    25.9535  -17.7237
            2   C8y C    25.9535  -19.1518
            3   C8y C    27.1591  -17.0157
            4   N4y N    24.6485  -17.2906
            5   N4x N    27.1591  -19.8362
            6   N5x N    24.6485  -19.5847
            7   N4y N    28.3822  -17.7531
            8   O5x O    27.1591  -15.6346
            9   C8x C    23.8294  -18.4494
            10  C8y C    28.3822  -19.0992
            11  C1a C    29.6346  -17.0741
            12  O5x O    29.6346  -19.8012
            13  C1a C    24.2194  -15.9845
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 2
            12    6   9 2
            13    7  10 1
            14    4  13 1

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