| Entry |
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| Name |
Theobromine;
3,7-Dimethylxanthine
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| Formula |
C7H8N4O2
|
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| Exact mass |
180.0647
|
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| Mol weight |
180.16
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| Structure |
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| Remark |
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| Reaction |
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| Pathway |
| map01060 | Biosynthesis of plant secondary metabolites |
| map01065 | Biosynthesis of alkaloids derived from histidine and purine |
| map01110 | Biosynthesis of secondary metabolites |
| map01120 | Microbial metabolism in diverse environments |
|
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| Module |
| M00915 | Caffeine degradation, caffeine => xanthine |
|
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| Enzyme |
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| Brite |
Phytochemical compounds [BR:br08003]
Alkaloids
Others
Purine alkaloids
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
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01609 Xanthine-type bronchodilator
C07480 Theobromine
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| Other DBs |
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| LinkDB |
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| KCF data |
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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