KEGG   COMPOUND: C19685
Entry
C19685                      Compound                               
Name
Sulfoacetyl-CoA
Formula
C23H38N7O20P3S2
Exact mass
889.0826
Mol weight
889.64
Structure
Reaction
Pathway
map00430  Taurine and hypotaurine metabolism
Enzyme
1.2.1.81        6.2.1.-
Other DBs
PubChem: 135626153
LinkDB
KCF data

ATOM        55
            1   C1b C    10.9200  -21.0000
            2   S4a S     9.5200  -21.0000
            3   O1d O     8.1200  -21.0000
            4   O1d O     9.5200  -22.4000
            5   O1d O     9.5200  -19.6000
            6   C5a C    12.1800  -20.3000
            7   S2a S    13.3700  -21.0000
            8   C1b C    14.5600  -20.3000
            9   C1b C    15.8200  -21.0000
            10  N1b N    17.0100  -20.3000
            11  C5a C    18.2000  -21.0000
            12  C1b C    19.4600  -20.3000
            13  C1b C    20.6500  -21.0000
            14  N1b N    21.8400  -20.3000
            15  C5a C    23.1000  -21.0000
            16  C1c C    24.2900  -20.3000
            17  C1d C    25.4800  -21.0000
            18  C1b C    26.6700  -20.3000
            19  O2b O    27.9300  -21.0000
            20  O5a O    12.1800  -18.9000
            21  O5a O    18.2000  -22.4000
            22  O5a O    23.1000  -22.4000
            23  O1a O    24.2900  -18.9000
            24  C1a C    25.4800  -19.6000
            25  C1a C    25.4800  -22.4000
            26  P1b P    29.3300  -21.0000
            27  O1c O    30.7300  -21.0000
            28  O1c O    29.3300  -22.4000
            29  C1y C    22.8200  -16.0300
            30  C1y C    24.2200  -16.0300
            31  C1y C    24.6400  -14.7000
            32  O2x O    23.5200  -13.8600
            33  C1y C    22.4000  -14.7000
            34  C1b C    25.9700  -14.2800
            35  O1a O    21.9800  -17.1500
            36  O2b O    25.0600  -17.1500
            37  P1b P    26.4600  -17.1500
            38  O1c O    26.4600  -15.7500
            39  O1c O    27.8600  -17.1500
            40  O1c O    26.4600  -18.5500
            41  C8y C    18.2700  -12.8800
            42  C8y C    18.2700  -14.2800
            43  N4y N    20.7200  -14.2800
            44  C8x C    20.7200  -12.8800
            45  N5x N    19.4600  -12.1800
            46  C8y C    17.0800  -12.1800
            47  N5x N    15.8200  -12.8800
            48  C8x C    15.8200  -14.2800
            49  N5x N    17.0800  -14.9800
            50  N1a N    17.0800  -10.7800
            51  O2b O    27.9300  -14.7000
            52  P1b P    29.3300  -14.7000
            53  O1c O    29.3300  -13.3000
            54  O1c O    30.7300  -14.7000
            55  O2c O    29.3300  -17.9200
BOND        57
            1     1   2 1
            2     2   3 2
            3     2   4 2
            4     2   5 1
            5     1   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   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    6  20 2
            20   11  21 2
            21   15  22 2
            22   16  23 1 #Down
            23   17  24 1
            24   17  25 1
            25   19  26 1
            26   26  27 2
            27   26  28 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   29  33 1
            33   31  34 1 #Down
            34   29  35 1 #Up
            35   30  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40   41  42 2
            41   42  43 1
            42   43  44 1
            43   44  45 2
            44   41  45 1
            45   41  46 1
            46   46  47 2
            47   47  48 1
            48   48  49 2
            49   42  49 1
            50   46  50 1
            51   33  43 1 #Down
            52   34  51 1
            53   51  52 1
            54   52  53 1
            55   52  54 2
            56   52  55 1
            57   26  55 1

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