KEGG   COMPOUND: C15613Help
Entry
C15613                      Compound                               

Name
(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
Formula
C48H80N7O20P3S
Exact mass
1199.4392
Mol weight
1200.17
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00120  Primary bile acid biosynthesis
map01100  Metabolic pathways
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.17.99.3       5.1.99.4        6.2.1.7
Other DBs
PubChem: 17396604
ChEBI: 37642
NIKKAJI: J2.795.088D
KCF data Show

ATOM        79
            1   S2a S    18.4100  -20.8600
            2   C1b C    19.6000  -20.1600
            3   C1b C    20.8600  -20.8600
            4   N1b N    22.0500  -20.1600
            5   C5a C    23.2400  -20.8600
            6   C1b C    24.5000  -20.1600
            7   C1b C    25.6900  -20.8600
            8   N1b N    26.8800  -20.1600
            9   C5a C    28.1400  -20.8600
            10  C1c C    29.3300  -20.1600
            11  C1d C    30.5200  -20.8600
            12  C1b C    31.7100  -20.1600
            13  O2b O    32.9700  -20.8600
            14  O5a O    23.2400  -22.2600
            15  O5a O    28.1400  -22.2600
            16  O1a O    29.3300  -18.7600
            17  C1a C    30.5200  -19.4600
            18  C1a C    30.5200  -22.2600
            19  P1b P    34.3700  -20.8600
            20  O1c O    35.7700  -20.8600
            21  O1c O    34.3700  -22.2600
            22  C1y C    27.8600  -15.8900
            23  C1y C    29.2600  -15.8900
            24  C1y C    29.6800  -14.5600
            25  O2x O    28.5600  -13.7200
            26  C1y C    27.4400  -14.5600
            27  C1b C    31.0100  -14.1400
            28  O1a O    27.0200  -17.0100
            29  O2b O    30.1000  -17.0100
            30  P1b P    31.5000  -17.0100
            31  O1c O    31.5000  -15.6100
            32  O1c O    32.9000  -17.0100
            33  O1c O    31.5000  -18.4100
            34  C8y C    23.3100  -12.7400
            35  C8y C    23.3100  -14.1400
            36  N4y N    25.7600  -14.1400
            37  C8x C    25.7600  -12.7400
            38  N5x N    24.5000  -12.0400
            39  C8y C    22.1200  -12.0400
            40  N5x N    20.8600  -12.7400
            41  C8x C    20.8600  -14.1400
            42  N5x N    22.1200  -14.8400
            43  N1a N    22.1200  -10.6400
            44  O2b O    32.9700  -14.5600
            45  P1b P    34.3700  -14.5600
            46  O1c O    34.3700  -13.1600
            47  O1c O    35.7700  -14.5600
            48  O2c O    34.3700  -17.7800
            49  C1y C    10.4300  -24.0800
            50  C1y C     9.3800  -24.7100
            51  C1z C    10.5000  -22.7500
            52  C1x C    12.7400  -24.0800
            53  C1y C     8.2600  -24.0800
            54  C1y C     9.3800  -26.0400
            55  C1y C    11.6200  -22.1200
            56  C1y C     9.3800  -22.1200
            57  C1a C    10.4300  -21.9100
            58  C1x C    12.7400  -22.7500
            59  C1z C     7.1400  -24.7800
            60  C1x C     8.2600  -22.8200
            61  C1x C     8.2600  -26.6700
            62  O1a O    10.5000  -26.6700
            63  C1c C    11.6900  -20.8600
            64  C1y C     7.1400  -26.0400
            65  C1x C     6.0200  -24.1500
            66  C1a C     7.1400  -23.4500
            67  C1b C    12.7400  -20.2300
            68  C1a C    11.0600  -19.6000
            69  C1x C     6.0900  -26.6700
            70  C1x C     4.9000  -24.7800
            71  C1b C    13.8600  -20.8600
            72  C1y C     4.9000  -26.0400
            73  C1b C    14.9800  -20.2300
            74  O1a O     3.8500  -26.7400
            75  C1c C    16.1000  -20.8600
            76  C5a C    17.2900  -20.2300
            77  C1a C    16.1000  -22.1900
            78  O5a O    17.2900  -18.9000
            79  O1a O     9.3100  -20.7200
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   49  50 1
            52   49  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 1
            56   51  55 1
            57   51  56 1
            58   51  57 1 #Up
            59   52  58 1
            60   53  59 1
            61   53  60 1
            62   54  61 1
            63   54  62 1 #Down
            64   55  63 1
            65   59  64 1
            66   59  65 1
            67   59  66 1 #Up
            68   63  67 1
            69   63  68 1 #Down
            70   64  69 1
            71   65  70 1
            72   67  71 1
            73   69  72 1
            74   71  73 1
            75   72  74 1 #Down
            76   73  75 1
            77   75  76 1
            78   75  77 1 #Down
            79   76   1 1
            80   76  78 2
            81   55  58 1
            82   56  60 1
            83   61  64 1
            84   70  72 1
            85   56  79 1 #Down

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