KEGG   COMPOUND: C20840
Entry
C20840                      Compound                               

Name
(25S)-3-Oxocholest-4-en-26-oyl-CoA
Formula
C48H76N7O18P3S
Exact mass
1163.418
Mol weight
1164.1394
Structure
Reaction
Enzyme
Other DBs
PubChem: 254741306
PDB-CCD: 5JB[PDBj]
KCF data

ATOM        77
            1   S2a S    17.7119  -20.3288
            2   C1b C    18.8509  -19.6588
            3   C1b C    20.0570  -20.3288
            4   N1b N    21.1960  -19.6588
            5   C5a C    22.3351  -20.3288
            6   C1b C    23.5411  -19.6588
            7   C1b C    24.6802  -20.3288
            8   N1b N    25.8192  -19.6588
            9   C5a C    27.0253  -20.3288
            10  C1c C    28.1643  -19.6588
            11  C1d C    29.3034  -20.3288
            12  C1b C    30.4424  -19.6588
            13  O2b O    31.6485  -20.3288
            14  O5a O    22.3351  -21.6689
            15  O5a O    27.0253  -21.6689
            16  O1a O    28.1643  -18.3188
            17  C1a C    29.3034  -18.9888
            18  C1a C    29.3034  -21.6689
            19  P1b P    32.9885  -20.3288
            20  O1c O    34.3286  -20.3288
            21  O1c O    32.9885  -21.6689
            22  C1y C    26.7572  -15.5716
            23  C1y C    28.0973  -15.5716
            24  C1y C    28.4993  -14.2986
            25  O2x O    27.4273  -13.4945
            26  C1y C    26.3552  -14.2986
            27  C1b C    29.7724  -13.8966
            28  O1a O    25.9532  -16.6437
            29  O2b O    28.9013  -16.6437
            30  P1b P    30.2414  -16.6437
            31  O1c O    30.2414  -15.3036
            32  O1c O    31.5815  -16.6437
            33  O1c O    30.2414  -17.9837
            34  C8y C    22.4021  -12.5565
            35  C8y C    22.4021  -13.8966
            36  N4y N    24.7472  -13.8966
            37  C8x C    24.7472  -12.5565
            38  N5x N    23.5411  -11.8865
            39  C8y C    21.2630  -11.8865
            40  N5x N    20.0570  -12.5565
            41  C8x C    20.0570  -13.8966
            42  N5x N    21.2630  -14.5666
            43  N1a N    21.2630  -10.5464
            44  O2b O    31.6485  -14.2986
            45  P1b P    32.9885  -14.2986
            46  O1c O    32.9885  -12.9585
            47  O1c O    34.3286  -14.2986
            48  O2c O    32.9885  -17.3807
            49  C1x C     4.1103  -24.3490
            50  C5x C     4.1103  -25.6221
            51  C2x C     5.2493  -26.2921
            52  C2y C     6.3884  -25.6221
            53  C1z C     6.3884  -24.3490
            54  C1x C     5.2493  -23.6790
            55  C1x C     7.5274  -26.2921
            56  C1x C     8.6665  -25.6221
            57  C1y C     8.6665  -24.3490
            58  C1y C     7.5274  -23.6790
            59  C1y C     9.8055  -23.6790
            60  C1z C     9.8055  -22.3389
            61  C1x C     8.6665  -21.6689
            62  C1x C     7.5274  -22.3389
            63  C1x C    12.0836  -23.6790
            64  C1x C    12.0836  -22.3389
            65  C1y C    10.9446  -21.6689
            66  O5x O     2.9712  -26.2921
            67  C1a C     6.3884  -23.0090
            68  C1a C     9.8055  -20.9989
            69  C1c C    10.9446  -20.3958
            70  C1b C    12.0836  -19.7258
            71  C1a C     9.8055  -19.7258
            72  C1b C    13.2227  -20.3288
            73  C1b C    14.2947  -19.7258
            74  C1c C    15.4338  -20.3288
            75  C5a C    16.5728  -19.7258
            76  C1a C    15.4338  -21.6689
            77  O5a O    16.5728  -18.3858
BOND        83
            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    5  14 2
            14    9  15 2
            15   10  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   19  20 2
            20   19  21 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   22  26 1
            26   24  27 1 #Down
            27   22  28 1 #Up
            28   23  29 1 #Up
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   34  35 2
            34   35  36 1
            35   36  37 1
            36   37  38 2
            37   34  38 1
            38   34  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 2
            42   35  42 1
            43   39  43 1
            44   26  36 1 #Down
            45   27  44 1
            46   44  45 1
            47   45  46 1
            48   45  47 2
            49   45  48 1
            50   19  48 1
            51   49  50 1
            52   50  51 1
            53   51  52 2
            54   52  53 1
            55   53  54 1
            56   49  54 1
            57   52  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   53  58 1
            62   57  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   58  62 1
            67   59  63 1
            68   63  64 1
            69   64  65 1
            70   60  65 1
            71   50  66 2
            72   53  67 1 #Up
            73   60  68 1 #Up
            74   65  69 1
            75   69  70 1
            76   69  71 1 #Down
            77   70  72 1
            78   72  73 1
            79   73  74 1
            80   74  75 1
            81   74  76 1 #Up
            82   75   1 1
            83   75  77 2

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