KEGG   COMPOUND: C05337Help
Entry
C05337                      Compound                               

Name
Chenodeoxycholoyl-CoA;
3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA
Formula
C45H74N7O19P3S
Exact mass
1141.3973
Mol weight
1142.0908
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Primary bile acid biosynthesis
Secondary bile acid biosynthesis
Metabolic pathways
Module
M00104  
Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
2.3.1.65        2.3.1.176       3.1.2.27        6.2.1.7
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        75
            1   S2a S    15.0473  -20.5800
            2   C1b C    16.2597  -19.8800
            3   C1b C    17.4722  -20.5800
            4   N1b N    18.6846  -19.8800
            5   C5a C    19.8970  -20.5800
            6   C1b C    21.1095  -19.8800
            7   C1b C    22.3219  -20.5800
            8   N1b N    23.5344  -19.8800
            9   C5a C    24.7468  -20.5800
            10  C1c C    25.9592  -19.8800
            11  C1d C    27.1717  -20.5800
            12  C1b C    28.3841  -19.8800
            13  O2b O    29.5965  -20.5800
            14  O5a O    19.8970  -21.9799
            15  O5a O    24.7468  -21.9796
            16  O1a O    25.9592  -18.4800
            17  C1a C    27.1717  -19.1800
            18  C1a C    27.1717  -21.9800
            19  P1b P    30.9965  -20.5800
            20  O1c O    32.3965  -20.5800
            21  O1c O    30.9965  -21.9800
            22  C1y C    24.5000  -15.6100
            23  C1y C    25.9000  -15.6100
            24  C1y C    26.3326  -14.2785
            25  O2x O    25.2000  -13.4556
            26  C1y C    24.0674  -14.2785
            27  C1b C    27.6522  -13.8497
            28  O1a O    23.6771  -16.7426
            29  O2b O    26.7229  -16.7426
            30  P1b P    28.1229  -16.7426
            31  O1c O    28.1229  -15.3426
            32  O1c O    29.5229  -16.7426
            33  O1c O    28.1229  -18.1426
            34  C8y C    19.9500  -12.4600
            35  C8y C    19.9500  -13.8600
            36  N4y N    22.3749  -13.8600
            37  C8x C    22.3749  -12.4600
            38  N5x N    21.1624  -11.7600
            39  C8y C    18.7376  -11.7600
            40  N5x N    17.5251  -12.4600
            41  C8x C    17.5251  -13.8600
            42  N5x N    18.7376  -14.5600
            43  N1a N    18.7376  -10.3602
            44  O2b O    29.6345  -14.2820
            45  P1b P    31.0345  -14.2820
            46  O1c O    31.0345  -12.8820
            47  O1c O    32.4345  -14.2820
            48  O2c O    31.0345  -17.5020
            49  C5a C    13.8376  -19.8800
            50  C1b C    12.6251  -20.5800
            51  C1b C    11.4127  -19.8800
            52  C1c C    10.2003  -20.5800
            53  O5a O    13.8382  -18.4802
            54  C1a C     9.0027  -19.8885
            55  C1y C    10.2002  -21.9799
            56  C1z C     9.0026  -22.6714
            57  C1y C     9.0027  -24.0714
            58  C1x C    11.4127  -24.0798
            59  C1x C    11.4127  -22.6798
            60  C1x C     7.7901  -21.9714
            61  C1x C     6.5777  -22.6715
            62  C1y C     6.5778  -24.0715
            63  C1y C     7.7903  -24.7714
            64  C1z C     5.3654  -24.7715
            65  C1y C     5.3655  -26.1715
            66  C1x C     6.5779  -26.8715
            67  C1y C     7.7903  -26.1714
            68  C1x C     4.1529  -24.0716
            69  C1x C     2.9405  -24.7716
            70  C1y C     2.9406  -26.1716
            71  C1x C     4.1531  -26.8716
            72  C1a C     9.0026  -21.2714
            73  C1a C     5.3654  -23.3715
            74  O1a O     8.9911  -26.8648
            75  O1a O     1.7241  -26.8740
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   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    1  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   49  53 2
            56   52  54 1 #Down
            57   52  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   55  59 1
            63   56  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   57  63 1
            68   62  64 1
            69   64  65 1
            70   65  66 1
            71   66  67 1
            72   63  67 1
            73   64  68 1
            74   68  69 1
            75   69  70 1
            76   70  71 1
            77   65  71 1
            78   56  72 1 #Up
            79   64  73 1 #Up
            80   67  74 1 #Down
            81   70  75 1 #Down

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