KEGG   COMPOUND: C22204
Entry
C22204                      Compound                               
Name
Isophthalyl-CoA
Formula
C29H40N7O19P3S
Exact mass
915.1313
Mol weight
915.6497
Structure
Reaction
Enzyme
4.1.1.118       6.2.1.58
Other DBs
PubChem: 405226395
KCF data

ATOM        59
            1   C8y C    11.2000  -20.0200
            2   C5a C    12.4600  -19.3200
            3   S2a S    13.6500  -20.0200
            4   C1b C    14.8400  -19.3200
            5   C1b C    16.1000  -20.0200
            6   N1b N    17.2900  -19.3200
            7   C5a C    18.4800  -20.0200
            8   C1b C    19.7400  -19.3200
            9   C1b C    20.9300  -20.0200
            10  N1b N    22.1200  -19.3200
            11  C5a C    23.3800  -20.0200
            12  C1c C    24.5700  -19.3200
            13  C1d C    25.7600  -20.0200
            14  C1b C    26.9500  -19.3200
            15  O2b O    28.2100  -20.0200
            16  O5a O    12.4600  -17.9200
            17  O5a O    18.4800  -21.4200
            18  O5a O    23.3800  -21.4200
            19  O1a O    24.5700  -17.9200
            20  C1a C    25.7600  -18.6200
            21  C1a C    25.7600  -21.4200
            22  P1b P    29.6100  -20.0200
            23  O1c O    31.0100  -20.0200
            24  O1c O    29.6100  -21.4200
            25  C1y C    23.1000  -15.0500
            26  C1y C    24.5000  -15.0500
            27  C1y C    24.9200  -13.7200
            28  O2x O    23.8000  -12.8800
            29  C1y C    22.6800  -13.7200
            30  C1b C    26.2500  -13.3000
            31  O1a O    22.2600  -16.1700
            32  O2b O    25.3400  -16.1700
            33  P1b P    26.7400  -16.1700
            34  O1c O    26.7400  -14.7700
            35  O1c O    28.1400  -16.1700
            36  O1c O    26.7400  -17.5700
            37  C8y C    18.5500  -11.9000
            38  C8y C    18.5500  -13.3000
            39  N4y N    21.0000  -13.3000
            40  C8x C    21.0000  -11.9000
            41  N5x N    19.7400  -11.2000
            42  C8y C    17.3600  -11.2000
            43  N5x N    16.1000  -11.9000
            44  C8x C    16.1000  -13.3000
            45  N5x N    17.3600  -14.0000
            46  N1a N    17.3600   -9.8000
            47  O2b O    28.2100  -13.7200
            48  P1b P    29.6100  -13.7200
            49  O1c O    29.6100  -12.3200
            50  O1c O    31.0100  -13.7200
            51  O2c O    29.6100  -16.9400
            52  C8x C    10.0100  -19.3200
            53  C8y C     8.7500  -20.0200
            54  C8x C     8.7500  -21.4200
            55  C8x C    10.0100  -22.1200
            56  C8x C    11.2000  -21.4200
            57  C6a C     7.5434  -19.3100
            58  O6a O     6.3337  -19.9953
            59  O6a O     7.5549  -17.9200
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    2  16 2
            16    7  17 2
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   15  22 1
            22   22  23 2
            23   22  24 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   25  29 1
            29   27  30 1 #Down
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  38 2
            37   38  39 1
            38   39  40 1
            39   40  41 2
            40   37  41 1
            41   37  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   38  45 1
            46   42  46 1
            47   29  39 1 #Down
            48   30  47 1
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   48  51 1
            53   22  51 1
            54    1  52 2
            55   52  53 1
            56   53  54 2
            57   54  55 1
            58   55  56 2
            59    1  56 1
            60   53  57 1
            61   57  58 1
            62   57  59 2

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