KEGG   COMPOUND: C17689
Entry
C17689                      Compound                               

Name
Ursodeoxycholoyl-CoA;
3alpha,7beta-Dihydroxy-5beta-cholanoyl-CoA
Formula
C45H74N7O19P3S
Exact mass
1141.3973
Mol weight
1142.0908
Structure
Pathway
map00121  Secondary bile acid biosynthesis
Other DBs
PubChem: 96024029
ChEBI: 138379
KCF data

ATOM        75
            1   C1y C    10.7100  -21.9800
            2   C1y C     9.7300  -22.5400
            3   C1z C    10.7800  -20.7200
            4   C1x C    13.0200  -21.9800
            5   C1y C     8.6100  -21.9800
            6   C1y C     9.7300  -23.8700
            7   C1y C    11.9000  -20.0200
            8   C1x C     9.7300  -20.0900
            9   C1a C    10.7800  -19.3900
            10  C1x C    13.0200  -20.7200
            11  C1z C     7.4900  -22.6100
            12  C1x C     8.6100  -20.7200
            13  C1x C     8.6100  -24.5000
            14  O1a O    10.8500  -24.5000
            15  C1c C    11.9000  -18.7600
            16  C1y C     7.4900  -23.8700
            17  C1x C     6.3700  -21.9800
            18  C1a C     7.4900  -21.2800
            19  C1b C    13.0900  -18.0600
            20  C1x C     6.4400  -24.5700
            21  C1x C     5.3200  -22.6100
            22  C1b C    14.2100  -18.6900
            23  C1y C     5.3200  -23.8700
            24  O1a O     4.2000  -24.5700
            25  C1a C    10.8500  -17.9900
            26  C5a C    15.4700  -17.9900
            27  S2a S    16.6600  -18.6900
            28  C1b C    17.8500  -17.9900
            29  C1b C    19.1100  -18.6900
            30  N1b N    20.3000  -17.9900
            31  C5a C    21.4900  -18.6900
            32  C1b C    22.7500  -17.9900
            33  C1b C    23.9400  -18.6900
            34  N1b N    25.1300  -17.9900
            35  C5a C    26.3900  -18.6900
            36  C1c C    27.5800  -17.9900
            37  C1d C    28.7700  -18.6900
            38  C1b C    29.9600  -17.9900
            39  O2b O    31.2200  -18.6900
            40  O5a O    15.4700  -16.5900
            41  O5a O    21.4900  -20.0900
            42  O5a O    26.3900  -20.0900
            43  O1a O    27.5800  -16.5900
            44  C1a C    28.7700  -17.2900
            45  C1a C    28.7700  -20.0900
            46  P1b P    32.6200  -18.6900
            47  O1c O    34.0200  -18.6900
            48  O1c O    32.6200  -20.0900
            49  C1y C    26.1100  -13.7200
            50  C1y C    27.5100  -13.7200
            51  C1y C    27.9300  -12.3900
            52  O2x O    26.8100  -11.5500
            53  C1y C    25.6900  -12.3900
            54  C1b C    29.2600  -11.9700
            55  O1a O    25.2700  -14.8400
            56  O2b O    28.3500  -14.8400
            57  P1b P    29.7500  -14.8400
            58  O1c O    29.7500  -13.4400
            59  O1c O    31.1500  -14.8400
            60  O1c O    29.7500  -16.2400
            61  C8y C    21.5600  -10.5700
            62  C8y C    21.5600  -11.9700
            63  N4y N    24.0100  -11.9700
            64  C8x C    24.0100  -10.5700
            65  N5x N    22.7500   -9.8700
            66  C8y C    20.3700   -9.8700
            67  N5x N    19.1100  -10.5700
            68  C8x C    19.1100  -11.9700
            69  N5x N    20.3700  -12.6700
            70  N1a N    20.3700   -8.4700
            71  O2b O    31.2200  -12.3900
            72  P1b P    32.6200  -12.3900
            73  O1c O    32.6200  -10.9900
            74  O1c O    34.0200  -12.3900
            75  O2c O    32.6200  -15.6100
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 1 #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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