KEGG   COMPOUND: C22487
Entry
C22487                      Compound                               
Name
Benzylmalonyl-CoA
Formula
C31H44N7O19P3S
Exact mass
943.1626
Mol weight
943.7028
Structure
Reaction
Enzyme
KCF data

ATOM        61
            1   C1c C    11.1300  -20.0200
            2   C1b C     9.9400  -19.3200
            3   C8y C     8.6800  -20.0200
            4   C8x C     8.6800  -21.4200
            5   C8x C     7.4900  -22.1200
            6   C8x C     6.3000  -21.4200
            7   C8x C     6.3000  -20.0200
            8   C8x C     7.4900  -19.3200
            9   C5a C    12.3900  -19.3200
            10  S2a S    13.5800  -20.0200
            11  C1b C    14.7700  -19.3200
            12  C1b C    16.0300  -20.0200
            13  N1b N    17.2200  -19.3200
            14  C5a C    18.4100  -20.0200
            15  C1b C    19.6700  -19.3200
            16  C1b C    20.8600  -20.0200
            17  N1b N    22.0500  -19.3200
            18  C5a C    23.3100  -20.0200
            19  C1c C    24.5000  -19.3200
            20  C1d C    25.6900  -20.0200
            21  C1b C    26.8800  -19.3200
            22  O2b O    28.1400  -20.0200
            23  O5a O    12.3900  -17.9200
            24  O5a O    18.4100  -21.4200
            25  O5a O    23.3100  -21.4200
            26  O1a O    24.5000  -17.9200
            27  C1a C    25.6900  -18.6200
            28  C1a C    25.6900  -21.4200
            29  P1b P    29.5400  -20.0200
            30  O1c O    30.9400  -20.0200
            31  O1c O    29.5400  -21.4200
            32  C1y C    23.0300  -15.0500
            33  C1y C    24.4300  -15.0500
            34  C1y C    24.8500  -13.7200
            35  O2x O    23.7300  -12.8800
            36  C1y C    22.6100  -13.7200
            37  C1b C    26.1800  -13.3000
            38  O1a O    22.1900  -16.1700
            39  O2b O    25.2700  -16.1700
            40  P1b P    26.6700  -16.1700
            41  O1c O    26.6700  -14.7700
            42  O1c O    28.0700  -16.1700
            43  O1c O    26.6700  -17.5700
            44  C8y C    18.4800  -11.9000
            45  C8y C    18.4800  -13.3000
            46  N4y N    20.9300  -13.3000
            47  C8x C    20.9300  -11.9000
            48  N5x N    19.6700  -11.2000
            49  C8y C    17.2900  -11.2000
            50  N5x N    16.0300  -11.9000
            51  C8x C    16.0300  -13.3000
            52  N5x N    17.2900  -14.0000
            53  N1a N    17.2900   -9.8000
            54  O2b O    28.1400  -13.7200
            55  P1b P    29.5400  -13.7200
            56  O1c O    29.5400  -12.3200
            57  O1c O    30.9400  -13.7200
            58  O2c O    29.5400  -16.9400
            59  C6a C    11.1300  -21.4200
            60  O6a O    12.3424  -22.1200
            61  O6a O     9.9176  -22.1200
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    9  23 2
            24   14  24 2
            25   18  25 2
            26   19  26 1 #Down
            27   20  27 1
            28   20  28 1
            29   22  29 1
            30   29  30 2
            31   29  31 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   32  36 1
            37   34  37 1 #Down
            38   32  38 1 #Up
            39   33  39 1 #Up
            40   39  40 1
            41   40  41 1
            42   40  42 1
            43   40  43 2
            44   44  45 2
            45   45  46 1
            46   46  47 1
            47   47  48 2
            48   44  48 1
            49   44  49 1
            50   49  50 2
            51   50  51 1
            52   51  52 2
            53   45  52 1
            54   49  53 1
            55   36  46 1 #Down
            56   37  54 1
            57   54  55 1
            58   55  56 1
            59   55  57 2
            60   55  58 1
            61   29  58 1
            62    1  59 1
            63   59  60 2
            64   59  61 1

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