KEGG   COMPOUND: C19945Help
Entry
C19945                      Compound                               

Name
3-Oxo-5,6-dehydrosuberyl-CoA;
3-Oxo-5,6-didehydrosuberoyl-CoA
Formula
C29H44N7O20P3S
Exact mass
935.1575
Mol weight
935.6808
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Phenylalanine metabolism
Microbial metabolism in diverse environments
Enzyme
1.2.1.91        2.3.1.223
Other DBs
PubChem: 
LinkDB All DBs
KCF data Show

ATOM        60
            1   C1b C    22.4700  -25.3400
            2   C5a C    23.7300  -24.6400
            3   S2a S    24.9200  -25.3400
            4   C1b C    26.1100  -24.6400
            5   C1b C    27.3700  -25.3400
            6   N1b N    28.5600  -24.6400
            7   C5a C    29.7500  -25.3400
            8   C1b C    31.0100  -24.6400
            9   C1b C    32.2000  -25.3400
            10  N1b N    33.3900  -24.6400
            11  C5a C    34.6500  -25.3400
            12  C1c C    35.8400  -24.6400
            13  C1d C    37.0300  -25.3400
            14  C1b C    38.2200  -24.6400
            15  O2b O    39.4800  -25.3400
            16  O5a O    23.7300  -23.2400
            17  O5a O    29.7500  -26.7400
            18  O5a O    34.6500  -26.7400
            19  O1a O    35.8400  -23.2400
            20  C1a C    37.0300  -23.9400
            21  C1a C    37.0300  -26.7400
            22  P1b P    40.8800  -25.3400
            23  O1c O    42.2800  -25.3400
            24  O1c O    40.8800  -26.7400
            25  C1y C    34.3700  -20.3700
            26  C1y C    35.7700  -20.3700
            27  C1y C    36.1900  -19.0400
            28  O2x O    35.0700  -18.2000
            29  C1y C    33.9500  -19.0400
            30  C1b C    37.5200  -18.6200
            31  O1a O    33.5300  -21.4900
            32  O2b O    36.6100  -21.4900
            33  P1b P    38.0100  -21.4900
            34  O1c O    38.0100  -20.0900
            35  O1c O    39.4100  -21.4900
            36  O1c O    38.0100  -22.8900
            37  C8y C    29.8200  -17.2200
            38  C8y C    29.8200  -18.6200
            39  N4y N    32.2700  -18.6200
            40  C8x C    32.2700  -17.2200
            41  N5x N    31.0100  -16.5200
            42  C8y C    28.6300  -16.5200
            43  N5x N    27.3700  -17.2200
            44  C8x C    27.3700  -18.6200
            45  N5x N    28.6300  -19.3200
            46  N1a N    28.6300  -15.1200
            47  O2b O    39.4800  -19.0400
            48  P1b P    40.8800  -19.0400
            49  O1c O    40.8800  -17.6400
            50  O1c O    42.2800  -19.0400
            51  O2c O    40.8800  -22.2600
            52  C5a C    21.2800  -24.6400
            53  C1b C    20.0900  -25.3400
            54  O5a O    21.2800  -23.2400
            55  C2b C    18.9000  -24.6400
            56  C2b C    17.7100  -25.3400
            57  C1b C    17.7100  -26.7400
            58  C6a C    16.5200  -27.4400
            59  O6a O    15.3300  -26.7400
            60  O6a O    16.5200  -28.8400
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 1
            55   52  53 1
            56   52  54 2
            57   53  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   58  60 2

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