KEGG   COMPOUND: C21470
Entry
C21470                      Compound                               
Name
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oyl-CoA
Formula
C45H68N7O19P3S
Exact mass
1135.3504
Mol weight
1136.0432
Structure
Reaction
Enzyme
1.3.1.114       4.2.1.106
Other DBs
PubChem: 329970422
LinkDB
KCF data

ATOM        75
            1   C1b C    49.4153  -17.3554
            2   C1b C    50.6049  -18.0552
            3   N1b N    51.7246  -17.3554
            4   C5a C    52.8444  -18.0552
            5   C1b C    54.1040  -17.3554
            6   C1b C    55.2237  -18.0552
            7   N1b N    56.3434  -17.3554
            8   C5a C    57.6031  -18.0552
            9   C1c C    58.7228  -17.3554
            10  C1d C    59.8425  -18.0552
            11  C1b C    61.0322  -17.3554
            12  O2b O    62.2918  -18.0552
            13  O5a O    52.8444  -19.3149
            14  O5a O    57.6031  -19.3149
            15  O1a O    58.7228  -16.0257
            16  C1a C    59.8425  -16.6556
            17  C1a C    59.8425  -19.3149
            18  P1b P    63.6215  -18.0552
            19  O1c O    64.9511  -18.0552
            20  O1c O    63.6215  -19.3149
            21  C1y C    57.3232  -13.2265
            22  C1y C    58.6528  -13.2265
            23  C1y C    59.0727  -11.9668
            24  O2x O    57.9530  -11.1270
            25  C1y C    56.9033  -11.9668
            26  C1b C    60.3324  -11.5469
            27  O1a O    56.4834  -14.3462
            28  O2b O    59.4926  -14.3462
            29  P1b P    60.8222  -14.3462
            30  O1c O    60.8222  -12.9466
            31  O1c O    62.2219  -14.3462
            32  O1c O    60.8222  -15.6758
            33  C8y C    52.9143  -10.2173
            34  C8y C    52.9143  -11.5469
            35  N4y N    55.2937  -11.5469
            36  C8x C    55.2937  -10.2173
            37  N5x N    54.1040   -9.5175
            38  C8y C    51.7946   -9.5175
            39  N5x N    50.6049  -10.2173
            40  C8x C    50.6049  -11.5469
            41  N5x N    51.7946  -12.2467
            42  N1a N    51.7946   -8.1878
            43  O2b O    62.2918  -11.9668
            44  P1b P    63.6215  -11.9668
            45  O1c O    63.6215  -10.6372
            46  O1c O    64.9511  -11.9668
            47  O2c O    63.6215  -15.0460
            48  C1x C    36.8226  -22.0442
            49  C5x C    36.8226  -23.3039
            50  C2x C    37.8723  -23.9337
            51  C2y C    38.9920  -23.3039
            52  C1z C    38.9920  -22.0442
            53  C1x C    37.8723  -21.3444
            54  C2x C    40.0418  -23.9337
            55  C2x C    41.1614  -23.3039
            56  C1y C    41.1614  -22.0442
            57  C1y C    40.0418  -21.3444
            58  C1y C    42.2812  -21.3444
            59  C1z C    42.2812  -20.0847
            60  C1y C    41.1614  -19.5249
            61  C1x C    40.0418  -20.0847
            62  O5x O    35.7029  -23.9337
            63  C1a C    38.9920  -20.4346
            64  C1a C    42.2813  -18.8252
            65  O1a O    41.2314  -18.4053
            66  C1x C    44.7061  -21.3444
            67  C1x C    44.7061  -20.0847
            68  C1y C    43.4936  -19.3847
            69  C1b C    44.7061  -17.0047
            70  C1c C    43.4936  -17.7047
            71  C1a C    42.2812  -17.0047
            72  C1b C    45.9185  -17.7047
            73  O5a O    46.9700  -15.8856
            74  C5a C    46.9700  -17.0753
            75  S2a S    48.1824  -17.7753
BOND        81
            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    4  13 2
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 1
            17   12  18 1
            18   18  19 2
            19   18  20 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   21  25 1
            25   23  26 1 #Down
            26   21  27 1 #Up
            27   22  28 1 #Up
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   33  34 2
            33   34  35 1
            34   25  35 1 #Down
            35   35  36 1
            36   36  37 2
            37   33  37 1
            38   33  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   34  41 1
            43   38  42 1
            44   26  43 1
            45   43  44 1
            46   44  45 1
            47   44  46 2
            48   44  47 1
            49   18  47 1
            50   48  49 1
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   52  53 1
            55   48  53 1
            56   51  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 1
            60   52  57 1
            61   56  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   57  61 1
            66   49  62 2
            67   52  63 1 #Up
            68   59  64 1 #Up
            69   60  65 1 #Down
            70   66  67 1
            71   67  68 1
            72   59  68 1
            73   58  66 1
            74   69  70 1
            75   68  70 1
            76   70  71 1 #Down
            77   69  72 1
            78   73  74 2
            79   72  74 1
            80   74  75 1
            81    1  75 1

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