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 search
Reaction
Pathway
map00360  Phenylalanine metabolism
map01120  Microbial metabolism in diverse environments
Enzyme
1.2.1.91        2.3.1.223
Other DBs
PubChem: 135626411
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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