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 search
Reaction
Pathway
map00360  Phenylalanine metabolism
map01120  Microbial metabolism in diverse environments
Enzyme
1.2.1.91        3.3.2.12
Other DBs
PubChem: 135626412
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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