KEGG   COMPOUND: C05448Help
Entry
C05448                      Compound                               

Name
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
Formula
C48H80N7O20P3S
Exact mass
1199.4392
Mol weight
1200.17
Structure
Mol fileKCF fileDB searchJmolKegDraw
Reaction
Pathway
Primary bile acid biosynthesis
Metabolic pathways
Module
M00104  
Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.1.1.35        4.2.1.107
Other DBs
PubChem: 
ChEBI: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        79
            1   S2a S    17.8900  -17.6699
            2   C1b C    19.0423  -17.0046
            3   C1b C    20.1947  -17.6699
            4   N1b N    21.3470  -17.0046
            5   C5a C    22.4993  -17.6699
            6   C1b C    23.6517  -17.0046
            7   C1b C    24.8040  -17.6699
            8   N1b N    25.9564  -17.0046
            9   C5a C    27.1087  -17.6699
            10  C1c C    28.2610  -17.0046
            11  C1d C    29.4134  -17.6699
            12  C1b C    30.5657  -17.0046
            13  O2b O    31.7180  -17.6699
            14  O5a O    22.4993  -19.0004
            15  O5a O    27.1087  -19.0001
            16  O1a O    28.2610  -15.6740
            17  C1a C    29.4134  -16.3393
            18  C1a C    29.4134  -19.0005
            19  P1b P    33.0486  -17.6699
            20  O1c O    34.3792  -17.6699
            21  O1c O    33.0486  -19.0005
            22  C1y C    26.8741  -12.9462
            23  C1y C    28.2047  -12.9462
            24  C1y C    28.6159  -11.6807
            25  O2x O    27.5394  -10.8986
            26  C1y C    26.4630  -11.6807
            27  C1b C    29.8701  -11.2732
            28  O1a O    26.0920  -14.0227
            29  O2b O    28.9869  -14.0227
            30  P1b P    30.3175  -14.0227
            31  O1c O    30.3175  -12.6921
            32  O1c O    31.6481  -14.0227
            33  O1c O    30.3175  -15.3533
            34  C8y C    22.5497   -9.9524
            35  C8y C    22.5497  -11.2830
            36  N4y N    24.8544  -11.2830
            37  C8x C    24.8544   -9.9524
            38  N5x N    23.7020   -9.2871
            39  C8y C    21.3974   -9.2871
            40  N5x N    20.2450   -9.9524
            41  C8x C    20.2450  -11.2830
            42  N5x N    21.3974  -11.9483
            43  N1a N    21.3974   -7.9567
            44  O2b O    31.7541  -11.6841
            45  P1b P    33.0847  -11.6841
            46  O1c O    33.0847  -10.3535
            47  O1c O    34.4153  -11.6841
            48  O2c O    33.0847  -14.7445
            49  C5a C    16.7403  -17.0046
            50  C1c C    15.5879  -17.6699
            51  C1c C    14.4356  -17.0046
            52  C1b C    13.2832  -17.6699
            53  C1b C    12.1308  -17.0046
            54  C1c C    10.9785  -17.6699
            55  O5a O    16.7408  -15.6742
            56  C1a C    15.5879  -19.0003
            57  C1a C     9.8223  -17.0024
            58  C1y C    10.9785  -19.0005
            59  C1z C     9.8223  -19.6680
            60  C1y C     9.8223  -20.9986
            61  C1x C    12.1308  -20.9964
            62  C1x C    12.1308  -19.6658
            63  C1x C     8.6700  -19.0027
            64  C1x C     7.5176  -19.6680
            65  C1y C     7.5176  -20.9986
            66  C1y C     8.6700  -21.6639
            67  C1z C     6.3653  -21.6639
            68  C1y C     6.3653  -22.9945
            69  C1x C     7.5177  -23.6598
            70  C1y C     8.6700  -22.9945
            71  C1x C     5.2130  -20.9986
            72  C1x C     4.0606  -21.6639
            73  C1y C     4.0606  -22.9945
            74  C1x C     5.2130  -23.6598
            75  O1a O     2.9045  -23.6621
            76  C1a C     6.3653  -20.3333
            77  C1a C     9.8223  -18.3374
            78  O1a O     9.8024  -23.6485
            79  O1a O    14.4355  -15.6101
BOND        85
            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   52  53 1
            56   53  54 1
            57   49  55 2
            58   50  56 1
            59   54  57 1 #Down
            60   54  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   58  62 1
            66   59  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   60  66 1
            71   65  67 1
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   66  70 1
            76   67  71 1
            77   71  72 1
            78   72  73 1
            79   73  74 1
            80   68  74 1
            81   73  75 1 #Down
            82   67  76 1 #Up
            83   59  77 1 #Up
            84   70  78 1 #Down
            85   51  79 1

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