KEGG   COMPOUND: C07114
Entry
C07114                      Compound                               
Name
3-Oxo-3-phenylpropanoate;
Benzoylacetate;
3-Oxo-3-phenylpropionate;
3-Oxo-3-phenylpropionic acid
Formula
C9H8O3
Exact mass
164.0473
Mol weight
164.158
Structure
Reaction
R05452 R05453
Pathway
map00642  Ethylbenzene degradation
map01120  Microbial metabolism in diverse environments
map01220  Degradation of aromatic compounds
Enzyme
6.2.1.-         6.4.1.8
Other DBs
CAS: 29285-17-4 614-20-0
PubChem: 9325
ChEBI: 28759
3DMET: B01073
NIKKAJI: J2.764.895I
LinkDB
KCF data

ATOM        12
            1   C8x C    17.7800  -19.6700
            2   C8x C    17.7800  -21.0700
            3   C8x C    18.9924  -21.7700
            4   C8x C    20.2049  -21.0700
            5   C8y C    20.2049  -19.6700
            6   C8x C    18.9924  -18.9700
            7   C5a C    21.4424  -18.9700
            8   C1b C    22.6549  -19.6700
            9   C6a C    23.8673  -18.9700
            10  O6a O    25.0797  -19.6700
            11  O5a O    21.4486  -17.5703
            12  O6a O    23.8673  -17.5700
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12    9  12 2

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