KEGG   COMPOUND: C21911
Entry
C21911                      Compound                               
Name
7beta-Hydroxy-3-oxochol-24-oyl-CoA
Formula
C45H72N7O19P3S
Exact mass
1139.3817
Mol weight
1140.08
Structure
Reaction
Enzyme
LinkDB
KCF data

ATOM        75
            1   C1y C    10.2200  -21.2800
            2   C1y C     9.2400  -21.8400
            3   C1z C    10.2900  -20.0200
            4   C1x C    12.5300  -21.2800
            5   C1y C     8.1200  -21.2800
            6   C1y C     9.2400  -23.1700
            7   C1y C    11.4100  -19.3200
            8   C1x C     9.2400  -19.3900
            9   C1a C    10.2900  -18.6900
            10  C1x C    12.5300  -20.0200
            11  C1z C     7.0000  -21.9100
            12  C1x C     8.1200  -20.0200
            13  C1x C     8.1200  -23.8000
            14  O1a O    10.3600  -23.8000
            15  C1c C    11.4100  -18.0600
            16  C1y C     7.0000  -23.1700
            17  C1x C     5.8800  -21.2800
            18  C1a C     7.0000  -20.5800
            19  C1b C    12.6000  -17.3600
            20  C1x C     5.9500  -23.8700
            21  C1x C     4.8300  -21.9100
            22  C1b C    13.7200  -17.9900
            23  C5x C     4.8300  -23.1700
            24  O5x O     3.7100  -23.8700
            25  C1a C    10.3600  -17.2900
            26  C5a C    14.9800  -17.2900
            27  S2a S    16.1700  -17.9900
            28  C1b C    17.3600  -17.2900
            29  C1b C    18.6200  -17.9900
            30  N1b N    19.8100  -17.2900
            31  C5a C    21.0000  -17.9900
            32  C1b C    22.2600  -17.2900
            33  C1b C    23.4500  -17.9900
            34  N1b N    24.6400  -17.2900
            35  C5a C    25.9000  -17.9900
            36  C1c C    27.0900  -17.2900
            37  C1d C    28.2800  -17.9900
            38  C1b C    29.4700  -17.2900
            39  O2b O    30.7300  -17.9900
            40  O5a O    14.9800  -15.8900
            41  O5a O    21.0000  -19.3900
            42  O5a O    25.9000  -19.3900
            43  O1a O    27.0900  -15.8900
            44  C1a C    28.2800  -16.5900
            45  C1a C    28.2800  -19.3900
            46  P1b P    32.1300  -17.9900
            47  O1c O    33.5300  -17.9900
            48  O1c O    32.1300  -19.3900
            49  C1y C    25.6200  -13.0200
            50  C1y C    27.0200  -13.0200
            51  C1y C    27.4400  -11.6900
            52  O2x O    26.3200  -10.8500
            53  C1y C    25.2000  -11.6900
            54  C1b C    28.7700  -11.2700
            55  O1a O    24.7800  -14.1400
            56  O2b O    27.8600  -14.1400
            57  P1b P    29.2600  -14.1400
            58  O1c O    29.2600  -12.7400
            59  O1c O    30.6600  -14.1400
            60  O1c O    29.2600  -15.5400
            61  C8y C    21.0700   -9.8700
            62  C8y C    21.0700  -11.2700
            63  N4y N    23.5200  -11.2700
            64  C8x C    23.5200   -9.8700
            65  N5x N    22.2600   -9.1700
            66  C8y C    19.8800   -9.1700
            67  N5x N    18.6200   -9.8700
            68  C8x C    18.6200  -11.2700
            69  N5x N    19.8800  -11.9700
            70  N1a N    19.8800   -7.7700
            71  O2b O    30.7300  -11.6900
            72  P1b P    32.1300  -11.6900
            73  O1c O    32.1300  -10.2900
            74  O1c O    33.5300  -11.6900
            75  O2c O    32.1300  -14.9100
BOND        81
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   23  24 2 #Down
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   21  23 1
            28   15  25 1 #Down
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   26  40 2
            44   31  41 2
            45   35  42 2
            46   36  43 1 #Down
            47   37  44 1
            48   37  45 1
            49   39  46 1
            50   46  47 2
            51   46  48 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   49  53 1
            57   51  54 1 #Down
            58   49  55 1 #Up
            59   50  56 1 #Up
            60   56  57 1
            61   57  58 1
            62   57  59 1
            63   57  60 2
            64   61  62 2
            65   62  63 1
            66   63  64 1
            67   64  65 2
            68   61  65 1
            69   61  66 1
            70   66  67 2
            71   67  68 1
            72   68  69 2
            73   62  69 1
            74   66  70 1
            75   53  63 1 #Down
            76   54  71 1
            77   71  72 1
            78   72  73 1
            79   72  74 2
            80   72  75 1
            81   46  75 1

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