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 search
Remark
ATC code: C03BD01 R03DA07
Drug group: DG01609
Reaction
Pathway
map00232  Caffeine metabolism
map01060  Biosynthesis of plant secondary metabolites
map01065  Biosynthesis of alkaloids derived from histidine and purine
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     1.17.3.2        
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: 9683
ChEBI: 28946
ChEMBL: CHEMBL1114
KNApSAcK: C00001509
PDB-CCD: 37T[PDBj]
3DMET: B02123
NIKKAJI: J3.874A
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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