KEGG   COMPOUND: C16357
Entry
C16357                      Compound                               
Name
3-Methylxanthine
Formula
C6H6N4O2
Exact mass
166.0491
Mol weight
166.1374
Structure
Reaction
Pathway
map00232  Caffeine metabolism
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
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Others
   Purine alkaloids
    C16357  3-Methylxanthine
Other DBs
CAS: 1076-22-8
PubChem: 47205665
ChEBI: 62207 62208
KNApSAcK: C00043196
NIKKAJI: J3.360J
LinkDB
KCF data

ATOM        12
            1   C8y C    28.4900  -25.4800
            2   C8y C    28.4900  -24.0800
            3   N4y N    29.7500  -26.1800
            4   N5x N    27.2300  -25.9700
            5   C8y C    29.7500  -23.3800
            6   N4x N    27.2300  -23.6600
            7   C8y C    30.9400  -25.4800
            8   C1a C    29.7500  -27.6500
            9   C8x C    26.3900  -24.7800
            10  N4x N    30.9400  -24.0800
            11  O5x O    29.7500  -21.9800
            12  O5x O    32.2000  -26.1800
BOND        13
            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    7  12 2
            12    6   9 1
            13    7  10 1

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