KEGG   COMPOUND: C12104
Entry
C12104                      Compound                               
Name
Cycloheptanecarboxylic acid;
Cycloheptanoic acid
Formula
C8H14O2
Exact mass
142.0994
Mol weight
142.1956
Structure
Other DBs
CAS: 1460-16-8
PubChem: 14251
ChEBI: 29564
NIKKAJI: J1.767A
LinkDB
KCF data

ATOM        10
            1   C1x C    27.1167  -18.0961
            2   C1y C    28.3803  -17.5083
            3   C1x C    29.6384  -18.1297
            4   C1x C    26.7896  -19.4606
            5   C1x C    29.9410  -19.4944
            6   C1x C    27.6532  -20.5657
            7   C1x C    29.0548  -20.5755
            8   C6a C    28.3266  -16.1084
            9   O6a O    29.5470  -15.4225
            10  O6a O    27.1223  -15.3944
BOND        10
            1     2   3 1
            2     4   6 1
            3     1   2 1
            4     5   7 1
            5     6   7 1
            6     1   4 1
            7     2   8 1
            8     8   9 1
            9     3   5 1
            10    8  10 2

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