KEGG   COMPOUND: C19946Help
Entry
C19946                      Compound                               

Name
3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde
Formula
C29H44N7O19P3S
Exact mass
919.1626
Mol weight
919.6814
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Phenylalanine metabolism
Microbial metabolism in diverse environments
Enzyme
1.2.1.91        3.3.2.12
Other DBs
PubChem: 
LinkDB All DBs
KCF data Show

ATOM        59
            1   C1b C    19.7400  -23.8000
            2   C5a C    21.0000  -23.1000
            3   S2a S    22.1900  -23.8000
            4   C1b C    23.3800  -23.1000
            5   C1b C    24.6400  -23.8000
            6   N1b N    25.8300  -23.1000
            7   C5a C    27.0200  -23.8000
            8   C1b C    28.2800  -23.1000
            9   C1b C    29.4700  -23.8000
            10  N1b N    30.6600  -23.1000
            11  C5a C    31.9200  -23.8000
            12  C1c C    33.1100  -23.1000
            13  C1d C    34.3000  -23.8000
            14  C1b C    35.4900  -23.1000
            15  O2b O    36.7500  -23.8000
            16  O5a O    21.0000  -21.7000
            17  O5a O    27.0200  -25.2000
            18  O5a O    31.9200  -25.2000
            19  O1a O    33.1100  -21.7000
            20  C1a C    34.3000  -22.4000
            21  C1a C    34.3000  -25.2000
            22  P1b P    38.1500  -23.8000
            23  O1c O    39.5500  -23.8000
            24  O1c O    38.1500  -25.2000
            25  C1y C    31.6400  -18.8300
            26  C1y C    33.0400  -18.8300
            27  C1y C    33.4600  -17.5000
            28  O2x O    32.3400  -16.6600
            29  C1y C    31.2200  -17.5000
            30  C1b C    34.7900  -17.0800
            31  O1a O    30.8000  -19.9500
            32  O2b O    33.8800  -19.9500
            33  P1b P    35.2800  -19.9500
            34  O1c O    35.2800  -18.5500
            35  O1c O    36.6800  -19.9500
            36  O1c O    35.2800  -21.3500
            37  C8y C    27.0900  -15.6800
            38  C8y C    27.0900  -17.0800
            39  N4y N    29.5400  -17.0800
            40  C8x C    29.5400  -15.6800
            41  N5x N    28.2800  -14.9800
            42  C8y C    25.9000  -14.9800
            43  N5x N    24.6400  -15.6800
            44  C8x C    24.6400  -17.0800
            45  N5x N    25.9000  -17.7800
            46  N1a N    25.9000  -13.5800
            47  O2b O    36.7500  -17.5000
            48  P1b P    38.1500  -17.5000
            49  O1c O    38.1500  -16.1000
            50  O1c O    39.5500  -17.5000
            51  O2c O    38.1500  -20.7200
            52  C5a C    18.5500  -23.1000
            53  C1b C    17.3600  -23.8000
            54  O5a O    18.5500  -21.7000
            55  C2b C    16.1700  -23.1000
            56  C2b C    14.9800  -23.8000
            57  C1b C    14.9800  -25.2000
            58  C4a C    13.7900  -25.9000
            59  O4a O    12.6000  -25.2000
BOND        61
            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 2

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