KEGG   COMPOUND: C13400Help
Entry
C13400                      Compound                               

Name
Bufferin;
Aspirin softam
Formula
C9H8O4. C2H4NO2. CO3. Al. Mg. 2OH
Exact mass
399.0233
Mol weight
399.5262
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 53664-49-6
PubChem: 586142
ChEBI: 31318
NIKKAJI: J2.207.789I
KCF data Show

ATOM        26
            1   C8y C    21.3760  -20.5087
            2   C8y C    22.5903  -21.1990
            3   C8x C    20.1719  -21.1990
            4   C6a C    21.3760  -19.1162
            5   C8x C    22.5903  -22.6099
            6   O7a O    23.7943  -20.5027
            7   C8x C    20.1719  -22.6099
            8   O6a O    22.5728  -18.4203
            9   O6a O    20.1660  -18.4259
            10  C8x C    21.3760  -23.3177
            11  C7a C    25.0041  -21.1930
            12  C1a C    26.2011  -20.4971
            13  O6a O    25.0041  -22.5855
            14  C6a C    33.3998  -22.1560
            15  O6a O    32.2075  -22.8854 #-
            16  C1b C    34.6178  -22.8282
            17  O6a O    33.4131  -20.6685
            18  N1a N    35.8102  -22.0988
            19  Z   Al   29.8360  -23.0240 #3+
            20  O0  O    30.3971  -20.7795 #-
            21  O0  O    27.8022  -22.9537 #-
            22  C6a C    33.3910  -17.1276
            23  O6a O    33.3840  -15.7339
            24  O6a O    32.1868  -17.8339 #-
            25  O6a O    34.6025  -17.8217 #-
            26  Z   Mg   29.8360  -17.7004 #2+
BOND        20
            1     4   8 1
            2     4   9 2
            3     5  10 1
            4     6  11 1
            5    11  12 1
            6    11  13 2
            7     7  10 2
            8     1   2 1
            9     1   3 2
            10    1   4 1
            11    2   5 2
            12    2   6 1
            13    3   7 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   22  24 1
            19   22  25 1
            20   22  23 2

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