KEGG   COMPOUND: C20749Help
Entry
C20749                      Compound                               

Name
4-Trimethylammoniobutanoyl-CoA;
gamma-Butyrobetainyl-CoA
Formula
C28H50N8O17P3S
Exact mass
895.2227
Mol weight
895.7263
Structure
Mol fileKCF fileDB search
Reaction
Enzyme
1.3.8.13        2.8.3.21
Other DBs
PubChem: 254741217
LinkDB All DBs
KCF data Show

ATOM        57
            1   C1b C    11.1524  -20.5800
            2   C5a C    12.3649  -19.8800
            3   S2a S    13.5773  -20.5800
            4   C1b C    14.7897  -19.8800
            5   C1b C    16.0022  -20.5800
            6   N1b N    17.2146  -19.8800
            7   C5a C    18.4270  -20.5800
            8   C1b C    19.6395  -19.8800
            9   C1b C    20.8519  -20.5800
            10  N1b N    22.0644  -19.8800
            11  C5a C    23.2768  -20.5800
            12  C1c C    24.4892  -19.8800
            13  C1d C    25.7017  -20.5800
            14  C1b C    26.9141  -19.8800
            15  O2b O    28.1265  -20.5800
            16  O5a O    12.3649  -18.4802
            17  O5a O    18.4270  -21.9799
            18  O5a O    23.2768  -21.9796
            19  O1a O    24.4892  -18.4800
            20  C1a C    25.7017  -19.1800
            21  C1a C    25.7017  -21.9800
            22  P1b P    29.5265  -20.5800
            23  O1c O    30.9265  -20.5800
            24  O1c O    29.5265  -21.9800
            25  C1y C    23.0300  -15.6100
            26  C1y C    24.4300  -15.6100
            27  C1y C    24.8626  -14.2785
            28  O2x O    23.7300  -13.4556
            29  C1y C    22.5974  -14.2785
            30  C1b C    26.1822  -13.8497
            31  O1a O    22.2071  -16.7426
            32  O2b O    25.2529  -16.7426
            33  P1b P    26.6529  -16.7426
            34  O1c O    26.6529  -15.3426
            35  O1c O    28.0529  -16.7426
            36  O1c O    26.6529  -18.1426
            37  C8y C    18.4800  -12.4600
            38  C8y C    18.4800  -13.8600
            39  N4y N    20.9049  -13.8600
            40  C8x C    20.9049  -12.4600
            41  N5x N    19.6924  -11.7600
            42  C8y C    17.2676  -11.7600
            43  N5x N    16.0551  -12.4600
            44  C8x C    16.0551  -13.8600
            45  N5x N    17.2676  -14.5600
            46  N1a N    17.2676  -10.3602
            47  O2b O    28.1645  -14.2820
            48  P1b P    29.5645  -14.2820
            49  O1c O    29.5645  -12.8820
            50  O1c O    30.9645  -14.2820
            51  O2c O    29.5645  -17.5020
            52  C1b C     9.9233  -19.8702
            53  C1b C     8.7192  -20.5653
            54  N1d N     7.5363  -19.8822 #+
            55  C1a C     6.3426  -20.5714
            56  C1a C     7.5363  -18.4802
            57  C1a C     6.3239  -19.1822
BOND        59
            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   53  54 1
            57   54  55 1
            58   54  56 1
            59   54  57 1

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