| Entry |
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| Name |
Caffeine;
1,3,7-Trimethylxanthine
|
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| Formula |
C8H10N4O2
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| Exact mass |
194.0804
|
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| Mol weight |
194.19
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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
C07481 Caffeine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
D DERMATOLOGICALS
D11 OTHER DERMATOLOGICAL PREPARATIONS
D11A OTHER DERMATOLOGICAL PREPARATIONS
D11AX Other dermatologicals
D11AX26 Caffeine
D00528 Caffeine (USP) <JP>
N NERVOUS SYSTEM
N06 PSYCHOANALEPTICS
N06B PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BC Xanthine derivatives
N06BC01 Caffeine
D00528 Caffeine (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
2 Agents affecting individual organs
21 Cardiovascular agents
211 Cardiotonics
2115 Caffeines
D00528 Caffeine (USP); Anhydrous caffeine (JP18)
Classification of Japanese OTC drugs [BR:br08313]
Agents for nervous and sensory systems
05 Alertness drug
D00528 Caffeine (USP)
Risk category of Japanese OTC drugs [BR:br08312]
Third-class OTC drugs
Inorganic and organic chemicals
Anhydrous caffeine
D00528 Caffeine (USP)
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01612 Xanthine-type central nervous system stimulant
DG00974 Caffeine
D00528 Caffeine
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG00974 Caffeine
D00528 Caffeine
DG02855 CYP2E1 substrate
DG00974 Caffeine
D00528 Caffeine
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00974 Caffeine
D00528 Caffeine
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adenosine
ADORA1
D00528 Caffeine (USP) <JP>
ADORA2A
D00528 Caffeine (USP) <JP>
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE
D00528 Caffeine (USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
Chemicals
D00528 Anhydrous caffeine
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D00528
Rx-to-OTC switch list in the USA [br08315.html]
D00528
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 14
1 C8y C 26.6863 -18.2225
2 C8y C 26.6863 -19.6480
3 C8y C 27.8899 -17.5154
4 N4y N 25.3833 -17.7901
5 N4y N 27.8899 -20.3317
6 N5x N 25.3833 -20.0805
7 N4y N 29.1110 -18.2517
8 O5x O 27.8899 -16.1365
9 C8x C 24.5654 -18.9469
10 C1a C 24.9509 -16.4637
11 C8y C 29.1110 -19.5955
12 C1a C 27.8899 -21.7632
13 C1a C 30.3322 -17.5681
14 O5x O 30.3613 -20.2967
BOND 15
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 4 10 1
10 5 11 1
11 5 12 1
12 7 13 1
13 11 14 2
14 6 9 2
15 7 11 1
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