KEGG   COMPOUND: C19682
Entry
C19682                      Compound                               

Name
3,4-Didehydroadipyl-CoA;
cis-3,4-Dehydroadipyl-CoA
Formula
C27H42N7O19P3S
Exact mass
893.1469
Mol weight
893.6442
Structure
Reaction
Pathway
map00362  Benzoate degradation
Enzyme
Other DBs
PubChem: 135626150
KCF data

ATOM        57
            1   C1b C    12.0400  -20.0200
            2   C2b C    10.7800  -19.2500
            3   C2b C     9.5200  -20.0200
            4   C1b C     9.5200  -21.4200
            5   C6a C     8.3300  -22.1200
            6   O6a O     8.3300  -23.5200
            7   O6a O     7.0700  -21.4200
            8   C5a C    13.3000  -19.3200
            9   S2a S    14.4900  -20.0200
            10  C1b C    15.6800  -19.3200
            11  C1b C    16.9400  -20.0200
            12  N1b N    18.1300  -19.3200
            13  C5a C    19.3200  -20.0200
            14  C1b C    20.5800  -19.3200
            15  C1b C    21.7700  -20.0200
            16  N1b N    22.9600  -19.3200
            17  C5a C    24.2200  -20.0200
            18  C1c C    25.4100  -19.3200
            19  C1d C    26.6000  -20.0200
            20  C1b C    27.7900  -19.3200
            21  O2b O    29.0500  -20.0200
            22  O5a O    13.3000  -17.9200
            23  O5a O    19.3200  -21.4200
            24  O5a O    24.2200  -21.4200
            25  O1a O    25.4100  -17.9200
            26  C1a C    26.6000  -18.6200
            27  C1a C    26.6000  -21.4200
            28  P1b P    30.4500  -20.0200
            29  O1c O    31.8500  -20.0200
            30  O1c O    30.4500  -21.4200
            31  C1y C    23.9400  -15.0500
            32  C1y C    25.3400  -15.0500
            33  C1y C    25.7600  -13.7200
            34  O2x O    24.6400  -12.8800
            35  C1y C    23.5200  -13.7200
            36  C1b C    27.0900  -13.3000
            37  O1a O    23.1000  -16.1700
            38  O2b O    26.1800  -16.1700
            39  P1b P    27.5800  -16.1700
            40  O1c O    27.5800  -14.7700
            41  O1c O    28.9800  -16.1700
            42  O1c O    27.5800  -17.5700
            43  C8y C    19.3900  -11.9000
            44  C8y C    19.3900  -13.3000
            45  N4y N    21.8400  -13.3000
            46  C8x C    21.8400  -11.9000
            47  N5x N    20.5800  -11.2000
            48  C8y C    18.2000  -11.2000
            49  N5x N    16.9400  -11.9000
            50  C8x C    16.9400  -13.3000
            51  N5x N    18.2000  -14.0000
            52  N1a N    18.2000   -9.8000
            53  O2b O    29.0500  -13.7200
            54  P1b P    30.4500  -13.7200
            55  O1c O    30.4500  -12.3200
            56  O1c O    31.8500  -13.7200
            57  O2c O    30.4500  -16.9400
BOND        59
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     5   7 1
            7     1   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   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    8  22 2
            22   13  23 2
            23   17  24 2
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1
            27   21  28 1
            28   28  29 2
            29   28  30 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   31  35 1
            35   33  36 1 #Down
            36   31  37 1 #Up
            37   32  38 1 #Up
            38   38  39 1
            39   39  40 1
            40   39  41 1
            41   39  42 2
            42   43  44 2
            43   44  45 1
            44   45  46 1
            45   46  47 2
            46   43  47 1
            47   43  48 1
            48   48  49 2
            49   49  50 1
            50   50  51 2
            51   44  51 1
            52   48  52 1
            53   35  45 1 #Down
            54   36  53 1
            55   53  54 1
            56   54  55 1
            57   54  56 2
            58   54  57 1
            59   28  57 1

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