KEGG   COMPOUND: C07480Help
Entry
C07480                      Compound                               

Name
Theobromine;
3,7-Dimethylxanthine
Formula
C7H8N4O2
Exact mass
180.0647
Mol weight
180.164
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
ATC code: 
Drug group: 
Reaction
Pathway
Caffeine metabolism
Biosynthesis of plant secondary metabolites
Biosynthesis of alkaloids derived from histidine and purine
Metabolic pathways
Biosynthesis of secondary metabolites
Microbial metabolism in diverse environments
Enzyme
1.13.12.-       1.14.13.178     1.14.13.179     1.17.3.2        
2.1.1.159       2.1.1.160
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Others
   Purine alkaloids
    C07480  Theobromine
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C07480  Theobromine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C03 DIURETICS
   C03B LOW-CEILING DIURETICS, EXCL. THIAZIDES
    C03BD Xanthine derivatives
     C03BD01 Theobromine
      C07480  Theobromine
 R RESPIRATORY SYSTEM
  R03 DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
   R03D OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
    R03DA Xanthines
     R03DA07 Theobromine
      C07480  Theobromine
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Theobromine
    C07480  Theobromine
BRITE hierarchy
Other DBs
CAS: 
83-67-0
PubChem: 
ChEBI: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        13
            1   C8y C    24.1844  -17.5301
            2   C8y C    24.1844  -16.1050
            3   N4y N    25.3875  -18.2135
            4   N5x N    22.8820  -17.9624
            5   C8y C    25.3875  -15.3984
            6   N4y N    22.8820  -15.6729
            7   C8y C    26.6082  -17.4776
            8   C1a C    25.3875  -19.6444
            9   C8x C    22.0642  -16.8293
            10  N4x N    26.6082  -16.1343
            11  O5x O    25.3875  -14.0200
            12  C1a C    22.4440  -14.3413
            13  O5x O    27.8580  -18.1785
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 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    6   9 1
            14    7  10 1

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