KEGG   COMPOUND: C19683
Entry
C19683                      Compound                               

Name
3,4-Didehydroadipyl-CoA semialdehyde;
cis-3,4-Dehydroadipyl-CoA semialdehyde;
(3Z)-6-Oxohex-3-enoyl-CoA
Formula
C27H42N7O18P3S
Exact mass
877.152
Mol weight
877.6448
Structure
Reaction
Pathway
map00362  Benzoate degradation
Enzyme
1.2.1.77        4.1.2.44
Other DBs
PubChem: 135626151
KCF data

ATOM        56
            1   C1b C    13.5100  -20.7900
            2   C5a C    14.7700  -20.0900
            3   S2a S    15.9600  -20.7900
            4   C1b C    17.1500  -20.0900
            5   C1b C    18.4100  -20.7900
            6   N1b N    19.6000  -20.0900
            7   C5a C    20.7900  -20.7900
            8   C1b C    22.0500  -20.0900
            9   C1b C    23.2400  -20.7900
            10  N1b N    24.4300  -20.0900
            11  C5a C    25.6900  -20.7900
            12  C1c C    26.8800  -20.0900
            13  C1d C    28.0700  -20.7900
            14  C1b C    29.2600  -20.0900
            15  O2b O    30.5200  -20.7900
            16  O5a O    14.7700  -18.6900
            17  O5a O    20.7900  -22.1900
            18  O5a O    25.6900  -22.1900
            19  O1a O    26.8800  -18.6900
            20  C1a C    28.0700  -19.3900
            21  C1a C    28.0700  -22.1900
            22  P1b P    31.9200  -20.7900
            23  O1c O    33.3200  -20.7900
            24  O1c O    31.9200  -22.1900
            25  C1y C    25.4100  -15.8200
            26  C1y C    26.8100  -15.8200
            27  C1y C    27.2300  -14.4900
            28  O2x O    26.1100  -13.6500
            29  C1y C    24.9900  -14.4900
            30  C1b C    28.5600  -14.0700
            31  O1a O    24.5700  -16.9400
            32  O2b O    27.6500  -16.9400
            33  P1b P    29.0500  -16.9400
            34  O1c O    29.0500  -15.5400
            35  O1c O    30.4500  -16.9400
            36  O1c O    29.0500  -18.3400
            37  C8y C    20.8600  -12.6700
            38  C8y C    20.8600  -14.0700
            39  N4y N    23.3100  -14.0700
            40  C8x C    23.3100  -12.6700
            41  N5x N    22.0500  -11.9700
            42  C8y C    19.6700  -11.9700
            43  N5x N    18.4100  -12.6700
            44  C8x C    18.4100  -14.0700
            45  N5x N    19.6700  -14.7700
            46  N1a N    19.6700  -10.5700
            47  O2b O    30.5200  -14.4900
            48  P1b P    31.9200  -14.4900
            49  O1c O    31.9200  -13.0900
            50  O1c O    33.3200  -14.4900
            51  O2c O    31.9200  -17.7100
            52  C2b C    12.3200  -20.0900
            53  C2b C    11.1300  -20.7900
            54  C1b C    11.1300  -22.1900
            55  C4a C     9.8700  -22.8900
            56  O4a O     8.6800  -22.1900
BOND        58
            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 2
            56   53  54 1
            57   54  55 1
            58   55  56 2

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