| 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 |
194.1906
|
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| Structure |
     |
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| Remark |
|
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| Comment |
Source: Coffea arabica [TAX: 13443]
Xanthines
|
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| Reaction |
|
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| 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 |
|
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| Enzyme |
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| Brite |
Phytochemical compounds [BR:br08003]
Alkaloids
Others
Purine alkaloids
C07481 Caffeine
Carcinogens [BR:br08008]
Group 3: Not classifiable as to its carcinogenicity to humans
Compounds
C07481 Caffeine
 |
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| Other DBs |
CAS: 58-08-2 PubChem: ChEBI: KNApSAcK: PDB-CCD: 3DMET: NIKKAJI: |
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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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